mirror of https://gitlab.com/QEF/q-e.git
1892 lines
68 KiB
Plaintext
1892 lines
68 KiB
Plaintext
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Program PWSCF v.6.2 (svn rev. 13894) starts on 5Oct2017 at 9:30:30
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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., http://arxiv.org/abs/1709.10010;
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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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Serial version
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Reading input from vdw4.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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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = VDW-DF-OB86 ( 1 4 24 0 1 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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file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized
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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-DF-OB86 ( 1 4 24 0 1 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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/home/giannozz/espresso/pseudo/C.pbe-rrkjus.UPF
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MD5 check sum: 00fb224312de0c5b6853bd333518df6f
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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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vdW kernel table read from file vdW_kernel_table
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MD5 check sum: 48e77a2e26edf626eeb0eaa751ad5cac
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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, 45)
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Estimated max dynamical RAM per process > 15.24 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 wfc are 16 atomic wfcs
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total cpu time spent up to now is 1.0 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 1.5 secs
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total energy = -45.57587823 Ry
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Harris-Foulkes estimate = -45.80878996 Ry
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estimated scf accuracy < 0.39962314 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 = 2.50E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 2.0 secs
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total energy = -45.63712223 Ry
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Harris-Foulkes estimate = -45.63701270 Ry
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estimated scf accuracy < 0.00521327 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 = 3.26E-05, avg # of iterations = 2.3
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total cpu time spent up to now is 2.4 secs
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total energy = -45.63779863 Ry
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Harris-Foulkes estimate = -45.63771604 Ry
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estimated scf accuracy < 0.00034566 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 = 2.16E-06, avg # of iterations = 1.9
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total cpu time spent up to now is 2.8 secs
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total energy = -45.63783883 Ry
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Harris-Foulkes estimate = -45.63783784 Ry
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estimated scf accuracy < 0.00000171 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 = 1.07E-08, avg # of iterations = 3.6
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total cpu time spent up to now is 3.4 secs
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total energy = -45.63784083 Ry
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Harris-Foulkes estimate = -45.63784079 Ry
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estimated scf accuracy < 0.00000007 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 = 4.38E-10, avg # of iterations = 3.3
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total cpu time spent up to now is 3.9 secs
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total energy = -45.63784084 Ry
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Harris-Foulkes estimate = -45.63784086 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 = 2.71E-10, avg # of iterations = 2.5
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total cpu time spent up to now is 4.4 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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-11.5461 -11.2788 -0.1688 0.7705 0.8112 1.6125 1.8346 1.8633
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k = 0.1250 0.2165 0.1375 ( 654 PWs) bands (ev):
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-11.4710 -11.3604 0.2914 0.7820 0.8001 1.0198 1.8422 1.8542
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k = 0.1250 0.5052 0.0458 ( 662 PWs) bands (ev):
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-7.9880 -7.7876 -5.0738 -4.9226 -0.4749 -0.3991 3.8766 5.0235
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k = 0.1250 0.5052 0.1375 ( 662 PWs) bands (ev):
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-7.9309 -7.8480 -5.0309 -4.9682 -0.4531 -0.4217 4.2061 4.6844
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k = 0.1250-0.3608 0.0458 ( 661 PWs) bands (ev):
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-10.0854 -9.8434 -2.0452 -1.9412 0.2991 0.3625 1.5727 3.2000
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k = 0.1250-0.3608 0.1375 ( 657 PWs) bands (ev):
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-10.0171 -9.9169 -2.0151 -1.9720 0.3172 0.3435 1.9987 2.6649
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k = 0.1250-0.0722 0.0458 ( 639 PWs) bands (ev):
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-12.2879 -12.0077 -1.0688 0.7739 2.5619 2.6067 3.2352 3.2677
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k = 0.1250-0.0722 0.1375 ( 635 PWs) bands (ev):
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-12.2093 -12.0934 -0.5941 0.1576 2.5750 2.5936 3.2447 3.2582
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k = 0.3750 0.6495 0.0458 ( 647 PWs) bands (ev):
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-6.3491 -6.2522 -5.4530 -5.4104 -2.7981 -2.7009 5.6161 6.2395
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k = 0.3750 0.6495 0.1375 ( 662 PWs) bands (ev):
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-6.3171 -6.2766 -5.4466 -5.4285 -2.7712 -2.7308 5.8574 6.1302
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k = 0.3750-0.2165 0.0458 ( 658 PWs) bands (ev):
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-9.3680 -9.1387 -3.7595 -3.6182 0.9062 0.9562 2.3778 3.8709
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k = 0.3750-0.2165 0.1375 ( 656 PWs) bands (ev):
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-9.3031 -9.2082 -3.7191 -3.6606 0.9208 0.9415 2.7760 3.3897
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highest occupied level (ev): 6.2395
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! total energy = -45.63784085 Ry
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Harris-Foulkes estimate = -45.63784085 Ry
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estimated scf accuracy < 9.0E-10 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -11.04463483 Ry
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hartree contribution = 13.44912463 Ry
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xc contribution = -14.13319669 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= 17.61
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0.00021141 0.00000000 0.00000000 31.10 0.00 0.00
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0.00000000 0.00021141 0.00000000 0.00 31.10 0.00
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0.00000000 0.00000000 -0.00006375 0.00 0.00 -9.38
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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 = -45.6378408500 Ry
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new trust radius = 0.0048974990 bohr
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new conv_thr = 0.0000000100 Ry
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new unit-cell volume = 235.67303 a.u.^3 ( 34.92314 Ang^3 )
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density = 2.28232 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 2.722054571
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ATOMIC_POSITIONS (alat)
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C 0.000000000 -0.000000000 0.000000000
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C 0.000000000 0.577350269 0.000000000
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C 0.000000000 -0.000000000 1.361027286
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C 0.500000000 0.288675135 1.361027286
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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 15.97446, renormalised to 16.00000
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total cpu time spent up to now is 5.7 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 = 6.70E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 6.4 secs
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total energy = -45.63783778 Ry
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Harris-Foulkes estimate = -45.65131833 Ry
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estimated scf accuracy < 0.00001079 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 = 6.75E-08, avg # of iterations = 3.3
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total cpu time spent up to now is 6.9 secs
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total energy = -45.63786554 Ry
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Harris-Foulkes estimate = -45.63787149 Ry
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estimated scf accuracy < 0.00001581 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 = 6.75E-08, avg # of iterations = 1.7
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total cpu time spent up to now is 7.3 secs
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total energy = -45.63786323 Ry
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Harris-Foulkes estimate = -45.63786615 Ry
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estimated scf accuracy < 0.00000437 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 = 2.73E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 7.8 secs
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total energy = -45.63786410 Ry
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Harris-Foulkes estimate = -45.63786417 Ry
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estimated scf accuracy < 0.00000011 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 = 6.59E-10, avg # of iterations = 2.5
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total cpu time spent up to now is 8.3 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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-11.5294 -11.2589 -0.1569 0.7886 0.8299 1.6385 1.8528 1.8820
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k = 0.1250 0.2165 0.1378 ( 654 PWs) bands (ev):
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-11.4535 -11.3415 0.3067 0.8003 0.8186 1.0409 1.8606 1.8727
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k = 0.1250 0.5052 0.0459 ( 662 PWs) bands (ev):
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-7.9710 -7.7680 -5.0564 -4.9032 -0.4570 -0.3802 3.8897 5.0460
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k = 0.1250 0.5052 0.1378 ( 662 PWs) bands (ev):
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-7.9132 -7.8292 -5.0130 -4.9495 -0.4349 -0.4030 4.2220 4.7043
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k = 0.1250-0.3608 0.0459 ( 661 PWs) bands (ev):
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-10.0686 -9.8236 -2.0275 -1.9221 0.3171 0.3814 1.5849 3.2254
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k = 0.1250-0.3608 0.1378 ( 657 PWs) bands (ev):
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-9.9995 -9.8981 -1.9971 -1.9534 0.3355 0.3621 2.0141 2.6857
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k = 0.1250-0.0722 0.0459 ( 639 PWs) bands (ev):
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-12.2714 -11.9877 -1.0570 0.8002 2.5801 2.6255 3.2534 3.2864
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k = 0.1250-0.0722 0.1378 ( 635 PWs) bands (ev):
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-12.1919 -12.0745 -0.5788 0.1787 2.5933 2.6122 3.2631 3.2768
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k = 0.3750 0.6495 0.0459 ( 647 PWs) bands (ev):
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-6.3316 -6.2334 -5.4348 -5.3917 -2.7804 -2.6818 5.6300 6.2584
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k = 0.3750 0.6495 0.1378 ( 662 PWs) bands (ev):
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-6.2991 -6.2580 -5.4283 -5.4100 -2.7531 -2.7122 5.8738 6.1491
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k = 0.3750-0.2165 0.0459 ( 658 PWs) bands (ev):
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-9.3511 -9.1190 -3.7421 -3.5989 0.9243 0.9751 2.3902 3.8955
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k = 0.3750-0.2165 0.1378 ( 656 PWs) bands (ev):
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-9.2855 -9.1894 -3.7011 -3.6418 0.9391 0.9601 2.7916 3.4102
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highest occupied level (ev): 6.2584
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! total energy = -45.63786413 Ry
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Harris-Foulkes estimate = -45.63786413 Ry
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estimated scf accuracy < 1.2E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -10.92080697 Ry
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hartree contribution = 13.39810532 Ry
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xc contribution = -14.13353796 Ry
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ewald contribution = -33.98162452 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
|
|
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= 17.80
|
|
0.00021162 0.00000000 0.00000000 31.13 0.00 0.00
|
|
0.00000000 0.00021162 -0.00000000 0.00 31.13 -0.00
|
|
0.00000000 -0.00000000 -0.00006032 0.00 -0.00 -8.87
|
|
|
|
|
|
number of scf cycles = 2
|
|
number of bfgs steps = 1
|
|
|
|
enthalpy old = -45.6378408500 Ry
|
|
enthalpy new = -45.6378641251 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
|
|
WARNING: bfgs curvature condition failed, Theta= 0.846
|
|
new trust radius = 0.0053915473 bohr
|
|
new conv_thr = 1.0E-10 Ry
|
|
|
|
new unit-cell volume = 235.25919 a.u.^3 ( 34.86181 Ang^3 )
|
|
density = 2.28634 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.717274600
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
C 0.000000000 0.000000000 0.000000000
|
|
C -0.000000000 0.577350269 0.000000000
|
|
C 0.000000000 -0.000000000 1.358637300
|
|
C 0.500000000 0.288675135 1.358637300
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
extrapolated charge 15.97185, renormalised to 16.00000
|
|
|
|
total cpu time spent up to now is 9.6 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 = 8.13E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 10.3 secs
|
|
|
|
total energy = -45.63785608 Ry
|
|
Harris-Foulkes estimate = -45.65251514 Ry
|
|
estimated scf accuracy < 0.00001312 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.20E-08, avg # of iterations = 3.3
|
|
|
|
total cpu time spent up to now is 10.9 secs
|
|
|
|
total energy = -45.63788966 Ry
|
|
Harris-Foulkes estimate = -45.63789686 Ry
|
|
estimated scf accuracy < 0.00001908 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.20E-08, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 11.3 secs
|
|
|
|
total energy = -45.63788689 Ry
|
|
Harris-Foulkes estimate = -45.63789040 Ry
|
|
estimated scf accuracy < 0.00000526 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.29E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 11.8 secs
|
|
|
|
total energy = -45.63788793 Ry
|
|
Harris-Foulkes estimate = -45.63788801 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.74E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 12.3 secs
|
|
|
|
total energy = -45.63788797 Ry
|
|
Harris-Foulkes estimate = -45.63788797 Ry
|
|
estimated scf accuracy < 1.5E-09 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.12E-12, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 12.7 secs
|
|
|
|
total energy = -45.63788797 Ry
|
|
Harris-Foulkes estimate = -45.63788797 Ry
|
|
estimated scf accuracy < 1.3E-09 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.09E-12, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 13.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0460 ( 646 PWs) bands (ev):
|
|
|
|
-11.5113 -11.2370 -0.1439 0.8084 0.8504 1.6672 1.8727 1.9024
|
|
|
|
k = 0.1250 0.2165 0.1380 ( 654 PWs) bands (ev):
|
|
|
|
-11.4343 -11.3209 0.3236 0.8202 0.8389 1.0641 1.8806 1.8930
|
|
|
|
k = 0.1250 0.5052 0.0460 ( 662 PWs) bands (ev):
|
|
|
|
-7.9524 -7.7466 -5.0375 -4.8821 -0.4375 -0.3594 3.9041 5.0707
|
|
|
|
k = 0.1250 0.5052 0.1380 ( 662 PWs) bands (ev):
|
|
|
|
-7.8938 -7.8086 -4.9934 -4.9290 -0.4150 -0.3827 4.2395 4.7262
|
|
|
|
k = 0.1250-0.3608 0.0460 ( 661 PWs) bands (ev):
|
|
|
|
-10.0503 -9.8019 -2.0083 -1.9012 0.3367 0.4021 1.5982 3.2532
|
|
|
|
k = 0.1250-0.3608 0.1380 ( 657 PWs) bands (ev):
|
|
|
|
-9.9802 -9.8774 -1.9773 -1.9330 0.3554 0.3825 2.0311 2.7085
|
|
|
|
k = 0.1250-0.0722 0.0460 ( 639 PWs) bands (ev):
|
|
|
|
-12.2533 -11.9658 -1.0441 0.8293 2.5998 2.6460 3.2733 3.3069
|
|
|
|
k = 0.1250-0.0722 0.1380 ( 635 PWs) bands (ev):
|
|
|
|
-12.1728 -12.0539 -0.5619 0.2020 2.6133 2.6325 3.2831 3.2971
|
|
|
|
k = 0.3750 0.6495 0.0460 ( 647 PWs) bands (ev):
|
|
|
|
-6.3124 -6.2128 -5.4149 -5.3712 -2.7611 -2.6610 5.6452 6.2793
|
|
|
|
k = 0.3750 0.6495 0.1380 ( 662 PWs) bands (ev):
|
|
|
|
-6.2794 -6.2378 -5.4084 -5.3899 -2.7334 -2.6919 5.8918 6.1698
|
|
|
|
k = 0.3750-0.2165 0.0460 ( 658 PWs) bands (ev):
|
|
|
|
-9.3328 -9.0973 -3.7231 -3.5778 0.9440 0.9957 2.4039 3.9226
|
|
|
|
k = 0.3750-0.2165 0.1380 ( 656 PWs) bands (ev):
|
|
|
|
-9.2662 -9.1688 -3.6815 -3.6214 0.9591 0.9805 2.8087 3.4328
|
|
|
|
highest occupied level (ev): 6.2793
|
|
|
|
! total energy = -45.63788797 Ry
|
|
Harris-Foulkes estimate = -45.63788797 Ry
|
|
estimated scf accuracy < 7.3E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -10.78475556 Ry
|
|
hartree contribution = 13.34217282 Ry
|
|
xc contribution = -14.13394048 Ry
|
|
ewald contribution = -34.06136474 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= 18.05
|
|
0.00021172 0.00000000 0.00000000 31.15 0.00 0.00
|
|
0.00000000 0.00021172 0.00000000 0.00 31.15 0.00
|
|
0.00000000 0.00000000 -0.00005538 0.00 0.00 -8.15
|
|
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 2
|
|
|
|
enthalpy old = -45.6378641251 Ry
|
|
enthalpy new = -45.6378879661 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0080944310 bohr
|
|
new conv_thr = 1.0E-10 Ry
|
|
|
|
new unit-cell volume = 234.63842 a.u.^3 ( 34.76983 Ang^3 )
|
|
density = 2.29239 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.710104643
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
C 0.000000000 0.000000000 0.000000000
|
|
C -0.000000000 0.577350269 0.000000000
|
|
C 0.000000000 -0.000000000 1.355052321
|
|
C 0.500000000 0.288675135 1.355052321
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
extrapolated charge 15.95767, renormalised to 16.00000
|
|
|
|
total cpu time spent up to now is 14.5 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 15.0 secs
|
|
|
|
total energy = -45.63784925 Ry
|
|
Harris-Foulkes estimate = -45.65946786 Ry
|
|
estimated scf accuracy < 0.00002908 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 15.5 secs
|
|
|
|
total energy = -45.63792400 Ry
|
|
Harris-Foulkes estimate = -45.63793997 Ry
|
|
estimated scf accuracy < 0.00004245 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.82E-07, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 15.9 secs
|
|
|
|
total energy = -45.63791775 Ry
|
|
Harris-Foulkes estimate = -45.63792562 Ry
|
|
estimated scf accuracy < 0.00001174 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.34E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 16.4 secs
|
|
|
|
total energy = -45.63792011 Ry
|
|
Harris-Foulkes estimate = -45.63792034 Ry
|
|
estimated scf accuracy < 0.00000035 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.18E-09, avg # of iterations = 2.6
|
|
|
|
total cpu time spent up to now is 16.9 secs
|
|
|
|
total energy = -45.63792020 Ry
|
|
Harris-Foulkes estimate = -45.63792020 Ry
|
|
estimated scf accuracy < 5.9E-09 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.69E-11, avg # of iterations = 1.6
|
|
|
|
total cpu time spent up to now is 17.3 secs
|
|
|
|
total energy = -45.63792020 Ry
|
|
Harris-Foulkes estimate = -45.63792020 Ry
|
|
estimated scf accuracy < 4.9E-09 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.08E-11, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 17.7 secs
|
|
|
|
total energy = -45.63792020 Ry
|
|
Harris-Foulkes estimate = -45.63792020 Ry
|
|
estimated scf accuracy < 1.7E-10 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.04E-12, avg # of iterations = 3.4
|
|
|
|
total cpu time spent up to now is 18.3 secs
|
|
|
|
total energy = -45.63792020 Ry
|
|
Harris-Foulkes estimate = -45.63792020 Ry
|
|
estimated scf accuracy < 3.4E-10 Ry
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.04E-12, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 18.8 secs
|
|
|
|
total energy = -45.63792020 Ry
|
|
Harris-Foulkes estimate = -45.63792020 Ry
|
|
estimated scf accuracy < 1.0E-09 Ry
|
|
|
|
iteration # 10 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.04E-12, avg # of iterations = 3.4
|
|
|
|
total cpu time spent up to now is 19.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0461 ( 646 PWs) bands (ev):
|
|
|
|
-11.4839 -11.2040 -0.1244 0.8383 0.8813 1.7106 1.9029 1.9333
|
|
|
|
k = 0.1250 0.2165 0.1384 ( 654 PWs) bands (ev):
|
|
|
|
-11.4054 -11.2896 0.3490 0.8504 0.8696 1.0991 1.9110 1.9236
|
|
|
|
k = 0.1250 0.5052 0.0461 ( 662 PWs) bands (ev):
|
|
|
|
-7.9243 -7.7141 -5.0089 -4.8500 -0.4080 -0.3281 3.9258 5.1081
|
|
|
|
k = 0.1250 0.5052 0.1384 ( 662 PWs) bands (ev):
|
|
|
|
-7.8645 -7.7775 -4.9639 -4.8981 -0.3850 -0.3519 4.2659 4.7592
|
|
|
|
k = 0.1250-0.3608 0.0461 ( 661 PWs) bands (ev):
|
|
|
|
-10.0226 -9.7691 -1.9791 -1.8696 0.3663 0.4333 1.6183 3.2954
|
|
|
|
k = 0.1250-0.3608 0.1384 ( 657 PWs) bands (ev):
|
|
|
|
-9.9512 -9.8463 -1.9475 -1.9021 0.3855 0.4132 2.0567 2.7431
|
|
|
|
k = 0.1250-0.0722 0.0461 ( 639 PWs) bands (ev):
|
|
|
|
-12.2260 -11.9327 -1.0247 0.8731 2.6298 2.6771 3.3034 3.3378
|
|
|
|
k = 0.1250-0.0722 0.1384 ( 635 PWs) bands (ev):
|
|
|
|
-12.1439 -12.0226 -0.5365 0.2372 2.6436 2.6632 3.3135 3.3278
|
|
|
|
k = 0.3750 0.6495 0.0461 ( 647 PWs) bands (ev):
|
|
|
|
-6.2835 -6.1817 -5.3848 -5.3402 -2.7318 -2.6295 5.6681 6.3107
|
|
|
|
k = 0.3750 0.6495 0.1384 ( 662 PWs) bands (ev):
|
|
|
|
-6.2497 -6.2071 -5.3783 -5.3594 -2.7035 -2.6611 5.9190 6.2011
|
|
|
|
k = 0.3750-0.2165 0.0461 ( 658 PWs) bands (ev):
|
|
|
|
-9.3050 -9.0646 -3.6944 -3.5458 0.9738 1.0268 2.4244 3.9635
|
|
|
|
k = 0.3750-0.2165 0.1384 ( 656 PWs) bands (ev):
|
|
|
|
-9.2371 -9.1376 -3.6519 -3.5904 0.9893 1.0112 2.8345 3.4669
|
|
|
|
highest occupied level (ev): 6.3107
|
|
|
|
! total energy = -45.63792020 Ry
|
|
Harris-Foulkes estimate = -45.63792020 Ry
|
|
estimated scf accuracy < 2.5E-12 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -10.58076302 Ry
|
|
hartree contribution = 13.25835725 Ry
|
|
xc contribution = -14.13453815 Ry
|
|
ewald contribution = -34.18097629 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= 18.40
|
|
0.00021191 0.00000000 -0.00000000 31.17 0.00 -0.00
|
|
0.00000000 0.00021191 -0.00000000 0.00 31.17 -0.00
|
|
-0.00000000 -0.00000000 -0.00004848 -0.00 -0.00 -7.13
|
|
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 3
|
|
|
|
enthalpy old = -45.6378879661 Ry
|
|
enthalpy new = -45.6379202017 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0121576971 bohr
|
|
new conv_thr = 1.0E-10 Ry
|
|
|
|
new unit-cell volume = 233.70726 a.u.^3 ( 34.63184 Ang^3 )
|
|
density = 2.30152 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.699349707
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
C 0.000000000 -0.000000000 0.000000000
|
|
C -0.000000000 0.577350269 0.000000000
|
|
C 0.000000000 0.000000000 1.349674853
|
|
C 0.500000000 0.288675135 1.349674853
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
extrapolated charge 15.93625, renormalised to 16.00000
|
|
|
|
total cpu time spent up to now is 20.6 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
|
|
|
|
total cpu time spent up to now is 21.1 secs
|
|
|
|
total energy = -45.63780143 Ry
|
|
Harris-Foulkes estimate = -45.66939427 Ry
|
|
estimated scf accuracy < 0.00006509 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 21.6 secs
|
|
|
|
total energy = -45.63796889 Ry
|
|
Harris-Foulkes estimate = -45.63800451 Ry
|
|
estimated scf accuracy < 0.00009467 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.07E-07, avg # of iterations = 1.6
|
|
|
|
total cpu time spent up to now is 22.0 secs
|
|
|
|
total energy = -45.63795495 Ry
|
|
Harris-Foulkes estimate = -45.63797249 Ry
|
|
estimated scf accuracy < 0.00002619 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.64E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 22.5 secs
|
|
|
|
total energy = -45.63796022 Ry
|
|
Harris-Foulkes estimate = -45.63796072 Ry
|
|
estimated scf accuracy < 0.00000075 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.70E-09, avg # of iterations = 2.6
|
|
|
|
total cpu time spent up to now is 23.0 secs
|
|
|
|
total energy = -45.63796042 Ry
|
|
Harris-Foulkes estimate = -45.63796042 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.56E-11, avg # of iterations = 1.5
|
|
|
|
total cpu time spent up to now is 23.4 secs
|
|
|
|
total energy = -45.63796041 Ry
|
|
Harris-Foulkes estimate = -45.63796042 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.72E-11, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 23.9 secs
|
|
|
|
total energy = -45.63796042 Ry
|
|
Harris-Foulkes estimate = -45.63796042 Ry
|
|
estimated scf accuracy < 2.5E-10 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.55E-12, avg # of iterations = 3.5
|
|
|
|
total cpu time spent up to now is 24.4 secs
|
|
|
|
total energy = -45.63796042 Ry
|
|
Harris-Foulkes estimate = -45.63796042 Ry
|
|
estimated scf accuracy < 6.8E-10 Ry
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.55E-12, avg # of iterations = 3.7
|
|
|
|
total cpu time spent up to now is 25.0 secs
|
|
|
|
total energy = -45.63796042 Ry
|
|
Harris-Foulkes estimate = -45.63796042 Ry
|
|
estimated scf accuracy < 1.3E-09 Ry
|
|
|
|
iteration # 10 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.55E-12, avg # of iterations = 3.4
|
|
|
|
total cpu time spent up to now is 25.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0463 ( 646 PWs) bands (ev):
|
|
|
|
-11.4426 -11.1541 -0.0949 0.8834 0.9281 1.7764 1.9484 1.9800
|
|
|
|
k = 0.1250 0.2165 0.1389 ( 654 PWs) bands (ev):
|
|
|
|
-11.3618 -11.2424 0.3874 0.8961 0.9159 1.1521 1.9568 1.9699
|
|
|
|
k = 0.1250 0.5052 0.0463 ( 662 PWs) bands (ev):
|
|
|
|
-7.8820 -7.6650 -4.9657 -4.8016 -0.3635 -0.2806 3.9585 5.1645
|
|
|
|
k = 0.1250 0.5052 0.1389 ( 662 PWs) bands (ev):
|
|
|
|
-7.8203 -7.7305 -4.9192 -4.8513 -0.3396 -0.3053 4.3058 4.8092
|
|
|
|
k = 0.1250-0.3608 0.0463 ( 661 PWs) bands (ev):
|
|
|
|
-9.9809 -9.7194 -1.9351 -1.8218 0.4111 0.4806 1.6485 3.3593
|
|
|
|
k = 0.1250-0.3608 0.1389 ( 657 PWs) bands (ev):
|
|
|
|
-9.9073 -9.7991 -1.9024 -1.8554 0.4309 0.4597 2.0954 2.7953
|
|
|
|
k = 0.1250-0.0722 0.0463 ( 639 PWs) bands (ev):
|
|
|
|
-12.1849 -11.8826 -0.9955 0.9396 2.6749 2.7241 3.3489 3.3847
|
|
|
|
k = 0.1250-0.0722 0.1389 ( 635 PWs) bands (ev):
|
|
|
|
-12.1004 -11.9754 -0.4982 0.2905 2.6893 2.7097 3.3593 3.3742
|
|
|
|
k = 0.3750 0.6495 0.0463 ( 647 PWs) bands (ev):
|
|
|
|
-6.2398 -6.1347 -5.3392 -5.2933 -2.6877 -2.5819 5.7025 6.3580
|
|
|
|
k = 0.3750 0.6495 0.1389 ( 662 PWs) bands (ev):
|
|
|
|
-6.2048 -6.1607 -5.3329 -5.3133 -2.6584 -2.6146 5.9600 6.2484
|
|
|
|
k = 0.3750-0.2165 0.0463 ( 658 PWs) bands (ev):
|
|
|
|
-9.2631 -9.0151 -3.6510 -3.4974 1.0189 1.0740 2.4553 4.0254
|
|
|
|
k = 0.3750-0.2165 0.1389 ( 656 PWs) bands (ev):
|
|
|
|
-9.1931 -9.0905 -3.6071 -3.5436 1.0349 1.0577 2.8735 3.5186
|
|
|
|
highest occupied level (ev): 6.3580
|
|
|
|
! total energy = -45.63796042 Ry
|
|
Harris-Foulkes estimate = -45.63796042 Ry
|
|
estimated scf accuracy < 1.7E-12 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -10.27509497 Ry
|
|
hartree contribution = 13.13298774 Ry
|
|
xc contribution = -14.13545677 Ry
|
|
ewald contribution = -34.36039641 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= 18.95
|
|
0.00021214 0.00000000 0.00000000 31.21 0.00 0.00
|
|
0.00000000 0.00021214 0.00000000 0.00 31.21 0.00
|
|
0.00000000 0.00000000 -0.00003781 0.00 0.00 -5.56
|
|
|
|
|
|
number of scf cycles = 5
|
|
number of bfgs steps = 4
|
|
|
|
enthalpy old = -45.6379202017 Ry
|
|
enthalpy new = -45.6379604154 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0182728392 bohr
|
|
new conv_thr = 1.0E-10 Ry
|
|
|
|
new unit-cell volume = 232.31054 a.u.^3 ( 34.42487 Ang^3 )
|
|
density = 2.31536 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.683217303
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
C 0.000000000 -0.000000000 0.000000000
|
|
C -0.000000000 0.577350269 0.000000000
|
|
C 0.000000000 0.000000000 1.341608652
|
|
C 0.500000000 0.288675135 1.341608652
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
extrapolated charge 15.90380, renormalised to 16.00000
|
|
|
|
total cpu time spent up to now is 26.8 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 27.4 secs
|
|
|
|
total energy = -45.63764493 Ry
|
|
Harris-Foulkes estimate = -45.68314589 Ry
|
|
estimated scf accuracy < 0.00014663 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.16E-07, avg # of iterations = 3.3
|
|
|
|
total cpu time spent up to now is 27.9 secs
|
|
|
|
total energy = -45.63802063 Ry
|
|
Harris-Foulkes estimate = -45.63810037 Ry
|
|
estimated scf accuracy < 0.00021192 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.16E-07, avg # of iterations = 1.6
|
|
|
|
total cpu time spent up to now is 28.3 secs
|
|
|
|
total energy = -45.63798946 Ry
|
|
Harris-Foulkes estimate = -45.63802868 Ry
|
|
estimated scf accuracy < 0.00005855 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.66E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 28.8 secs
|
|
|
|
total energy = -45.63800124 Ry
|
|
Harris-Foulkes estimate = -45.63800239 Ry
|
|
estimated scf accuracy < 0.00000175 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.09E-08, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 29.3 secs
|
|
|
|
total energy = -45.63800168 Ry
|
|
Harris-Foulkes estimate = -45.63800168 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.63E-10, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 29.7 secs
|
|
|
|
total energy = -45.63800168 Ry
|
|
Harris-Foulkes estimate = -45.63800168 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.60E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 30.1 secs
|
|
|
|
total energy = -45.63800167 Ry
|
|
Harris-Foulkes estimate = -45.63800168 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.45E-11, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 30.5 secs
|
|
|
|
total energy = -45.63800167 Ry
|
|
Harris-Foulkes estimate = -45.63800167 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.45E-11, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 31.0 secs
|
|
|
|
total energy = -45.63800167 Ry
|
|
Harris-Foulkes estimate = -45.63800167 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 10 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.50E-11, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 31.4 secs
|
|
|
|
total energy = -45.63800167 Ry
|
|
Harris-Foulkes estimate = -45.63800167 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 11 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.51E-11, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 31.8 secs
|
|
|
|
total energy = -45.63800167 Ry
|
|
Harris-Foulkes estimate = -45.63800167 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 12 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.46E-11, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 32.2 secs
|
|
|
|
total energy = -45.63800167 Ry
|
|
Harris-Foulkes estimate = -45.63800167 Ry
|
|
estimated scf accuracy < 9.1E-09 Ry
|
|
|
|
iteration # 13 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.66E-11, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 32.6 secs
|
|
|
|
total energy = -45.63800167 Ry
|
|
Harris-Foulkes estimate = -45.63800167 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 14 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.66E-11, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 33.1 secs
|
|
|
|
total energy = -45.63800168 Ry
|
|
Harris-Foulkes estimate = -45.63800168 Ry
|
|
estimated scf accuracy < 4.9E-10 Ry
|
|
|
|
iteration # 15 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.09E-12, avg # of iterations = 2.6
|
|
|
|
total cpu time spent up to now is 33.5 secs
|
|
|
|
total energy = -45.63800168 Ry
|
|
Harris-Foulkes estimate = -45.63800168 Ry
|
|
estimated scf accuracy < 3.3E-10 Ry
|
|
|
|
iteration # 16 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.05E-12, avg # of iterations = 1.9
|
|
|
|
total cpu time spent up to now is 33.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0466 ( 646 PWs) bands (ev):
|
|
|
|
-11.3802 -11.0782 -0.0505 0.9519 0.9990 1.8765 2.0174 2.0508
|
|
|
|
k = 0.1250 0.2165 0.1398 ( 654 PWs) bands (ev):
|
|
|
|
-11.2957 -11.1708 0.4454 0.9652 0.9862 1.2326 2.0262 2.0401
|
|
|
|
k = 0.1250 0.5052 0.0466 ( 662 PWs) bands (ev):
|
|
|
|
-7.8180 -7.5905 -4.9004 -4.7280 -0.2960 -0.2086 4.0077 5.2503
|
|
|
|
k = 0.1250 0.5052 0.1398 ( 662 PWs) bands (ev):
|
|
|
|
-7.7534 -7.6592 -4.8516 -4.7803 -0.2709 -0.2347 4.3660 4.8851
|
|
|
|
k = 0.1250-0.3608 0.0466 ( 661 PWs) bands (ev):
|
|
|
|
-9.9179 -9.6440 -1.8685 -1.7492 0.4790 0.5522 1.6941 3.4565
|
|
|
|
k = 0.1250-0.3608 0.1398 ( 657 PWs) bands (ev):
|
|
|
|
-9.8409 -9.7276 -1.8341 -1.7847 0.4999 0.5302 2.1539 2.8746
|
|
|
|
k = 0.1250-0.0722 0.0466 ( 639 PWs) bands (ev):
|
|
|
|
-12.1228 -11.8065 -0.9516 1.0408 2.7434 2.7954 3.4177 3.4557
|
|
|
|
k = 0.1250-0.0722 0.1398 ( 635 PWs) bands (ev):
|
|
|
|
-12.0346 -11.9037 -0.4402 0.3714 2.7586 2.7801 3.4288 3.4446
|
|
|
|
k = 0.3750 0.6495 0.0466 ( 647 PWs) bands (ev):
|
|
|
|
-6.1737 -6.0634 -5.2702 -5.2222 -2.6209 -2.5096 5.7543 6.4296
|
|
|
|
k = 0.3750 0.6495 0.1398 ( 662 PWs) bands (ev):
|
|
|
|
-6.1367 -6.0905 -5.2640 -5.2434 -2.5902 -2.5440 6.0220 6.3201
|
|
|
|
k = 0.3750-0.2165 0.0466 ( 658 PWs) bands (ev):
|
|
|
|
-9.1998 -8.9400 -3.5854 -3.4241 1.0871 1.1454 2.5019 4.1196
|
|
|
|
k = 0.3750-0.2165 0.1398 ( 656 PWs) bands (ev):
|
|
|
|
-9.1266 -9.0191 -3.5394 -3.4726 1.1041 1.1283 2.9324 3.5969
|
|
|
|
highest occupied level (ev): 6.4296
|
|
|
|
! total energy = -45.63800168 Ry
|
|
Harris-Foulkes estimate = -45.63800168 Ry
|
|
estimated scf accuracy < 9.9E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -9.81729812 Ry
|
|
hartree contribution = 12.94570818 Ry
|
|
xc contribution = -14.13687856 Ry
|
|
ewald contribution = -34.62953317 Ry
|
|
|
|
convergence has been achieved in 16 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= 19.78
|
|
0.00021236 -0.00000000 0.00000000 31.24 -0.00 0.00
|
|
-0.00000000 0.00021236 0.00000000 -0.00 31.24 0.00
|
|
0.00000000 0.00000000 -0.00002125 0.00 0.00 -3.13
|
|
|
|
|
|
number of scf cycles = 6
|
|
number of bfgs steps = 5
|
|
|
|
enthalpy old = -45.6379604154 Ry
|
|
enthalpy new = -45.6380016754 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0235160855 bohr
|
|
new conv_thr = 1.0E-10 Ry
|
|
|
|
new unit-cell volume = 230.51841 a.u.^3 ( 34.15930 Ang^3 )
|
|
density = 2.33336 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.662517967
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
C 0.000000000 -0.000000000 0.000000000
|
|
C -0.000000000 0.577350269 0.000000000
|
|
C 0.000000000 0.000000000 1.331258983
|
|
C 0.500000000 0.288675135 1.331258983
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
extrapolated charge 15.87561, renormalised to 16.00000
|
|
|
|
total cpu time spent up to now is 35.3 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 35.8 secs
|
|
|
|
total energy = -45.63743750 Ry
|
|
Harris-Foulkes estimate = -45.69263331 Ry
|
|
estimated scf accuracy < 0.00023960 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.50E-06, avg # of iterations = 3.3
|
|
|
|
total cpu time spent up to now is 36.3 secs
|
|
|
|
total energy = -45.63804977 Ry
|
|
Harris-Foulkes estimate = -45.63817927 Ry
|
|
estimated scf accuracy < 0.00034443 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.50E-06, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 36.7 secs
|
|
|
|
total energy = -45.63799920 Ry
|
|
Harris-Foulkes estimate = -45.63806294 Ry
|
|
estimated scf accuracy < 0.00009522 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.95E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 37.2 secs
|
|
|
|
total energy = -45.63801848 Ry
|
|
Harris-Foulkes estimate = -45.63802033 Ry
|
|
estimated scf accuracy < 0.00000293 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.83E-08, avg # of iterations = 2.4
|
|
|
|
total cpu time spent up to now is 37.7 secs
|
|
|
|
total energy = -45.63801911 Ry
|
|
Harris-Foulkes estimate = -45.63801912 Ry
|
|
estimated scf accuracy < 8.0E-09 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.03E-11, avg # of iterations = 3.6
|
|
|
|
total cpu time spent up to now is 38.2 secs
|
|
|
|
total energy = -45.63801912 Ry
|
|
Harris-Foulkes estimate = -45.63801912 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.03E-11, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 38.7 secs
|
|
|
|
total energy = -45.63801912 Ry
|
|
Harris-Foulkes estimate = -45.63801912 Ry
|
|
estimated scf accuracy < 2.6E-09 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.60E-11, avg # of iterations = 2.4
|
|
|
|
total cpu time spent up to now is 39.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0469 ( 646 PWs) bands (ev):
|
|
|
|
-11.2994 -10.9793 0.0067 1.0407 1.0912 2.0076 2.1071 2.1429
|
|
|
|
k = 0.1250 0.2165 0.1408 ( 654 PWs) bands (ev):
|
|
|
|
-11.2101 -11.0777 0.5208 1.0550 1.0776 1.3377 2.1164 2.1313
|
|
|
|
k = 0.1250 0.5052 0.0469 ( 662 PWs) bands (ev):
|
|
|
|
-7.7351 -7.4934 -4.8157 -4.6323 -0.2086 -0.1149 4.0712 5.3619
|
|
|
|
k = 0.1250 0.5052 0.1408 ( 662 PWs) bands (ev):
|
|
|
|
-7.6666 -7.5665 -4.7639 -4.6880 -0.1817 -0.1429 4.4442 4.9839
|
|
|
|
k = 0.1250-0.3608 0.0469 ( 661 PWs) bands (ev):
|
|
|
|
-9.8364 -9.5458 -1.7822 -1.6548 0.5670 0.6455 1.7528 3.5836
|
|
|
|
k = 0.1250-0.3608 0.1408 ( 657 PWs) bands (ev):
|
|
|
|
-9.7549 -9.6347 -1.7455 -1.6927 0.5893 0.6219 2.2298 2.9781
|
|
|
|
k = 0.1250-0.0722 0.0469 ( 639 PWs) bands (ev):
|
|
|
|
-12.0424 -11.7073 -0.8948 1.1734 2.8322 2.8881 3.5071 3.5480
|
|
|
|
k = 0.1250-0.0722 0.1408 ( 635 PWs) bands (ev):
|
|
|
|
-11.9492 -11.8106 -0.3649 0.4770 2.8486 2.8717 3.5191 3.5360
|
|
|
|
k = 0.3750 0.6495 0.0469 ( 647 PWs) bands (ev):
|
|
|
|
-6.0881 -5.9707 -5.1805 -5.1297 -2.5342 -2.4155 5.8211 6.5223
|
|
|
|
k = 0.3750 0.6495 0.1408 ( 662 PWs) bands (ev):
|
|
|
|
-6.0484 -5.9991 -5.1745 -5.1526 -2.5016 -2.4523 6.1024 6.4134
|
|
|
|
k = 0.3750-0.2165 0.0469 ( 658 PWs) bands (ev):
|
|
|
|
-9.1178 -8.8421 -3.5005 -3.3285 1.1756 1.2384 2.5620 4.2427
|
|
|
|
k = 0.3750-0.2165 0.1408 ( 656 PWs) bands (ev):
|
|
|
|
-9.0403 -8.9262 -3.4515 -3.3803 1.1939 1.2199 3.0089 3.6991
|
|
|
|
highest occupied level (ev): 6.5223
|
|
|
|
! total energy = -45.63801912 Ry
|
|
Harris-Foulkes estimate = -45.63801912 Ry
|
|
estimated scf accuracy < 6.0E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -9.23124100 Ry
|
|
hartree contribution = 12.70690232 Ry
|
|
xc contribution = -14.13880818 Ry
|
|
ewald contribution = -34.97487226 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= 20.94
|
|
0.00021248 -0.00000000 0.00000000 31.26 -0.00 0.00
|
|
-0.00000000 0.00021248 -0.00000000 -0.00 31.26 -0.00
|
|
0.00000000 -0.00000000 0.00000210 0.00 -0.00 0.31
|
|
|
|
|
|
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 = -45.6380191202 Ry
|
|
Begin final coordinates
|
|
new unit-cell volume = 230.51841 a.u.^3 ( 34.15930 Ang^3 )
|
|
density = 2.33336 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.662517967
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
C 0.000000000 -0.000000000 0.000000000
|
|
C -0.000000000 0.577350269 0.000000000
|
|
C 0.000000000 0.000000000 1.331258983
|
|
C 0.500000000 0.288675135 1.331258983
|
|
End final coordinates
|
|
|
|
|
|
|
|
A final scf calculation at the relaxed structure.
|
|
The G-vectors are recalculated for the final unit cell
|
|
Results may differ from those at the preceding step.
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 265 187 61 9389 5089 1069
|
|
|
|
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 4.6412 a.u.
|
|
unit-cell volume = 230.5184 (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-DF-OB86 ( 1 4 24 0 1 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 2.662518 )
|
|
|
|
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 0.375584 )
|
|
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/home/giannozz/espresso/pseudo/C.pbe-rrkjus.UPF
|
|
MD5 check sum: 00fb224312de0c5b6853bd333518df6f
|
|
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
|
|
|
|
|
|
vdW kernel table read from file vdW_kernel_table
|
|
MD5 check sum: 48e77a2e26edf626eeb0eaa751ad5cac
|
|
|
|
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 1.3312590 )
|
|
4 C tau( 4) = ( 0.5000000 0.2886751 1.3312590 )
|
|
|
|
number of k points= 12
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.1250000 0.2165064 0.0469480), wk = 0.1250000
|
|
k( 2) = ( 0.1250000 0.2165064 0.1408441), wk = 0.1250000
|
|
k( 3) = ( 0.1250000 0.5051815 0.0469480), wk = 0.2500000
|
|
k( 4) = ( 0.1250000 0.5051815 0.1408441), wk = 0.2500000
|
|
k( 5) = ( 0.1250000 -0.3608439 0.0469480), wk = 0.2500000
|
|
k( 6) = ( 0.1250000 -0.3608439 0.1408441), wk = 0.2500000
|
|
k( 7) = ( 0.1250000 -0.0721688 0.0469480), wk = 0.1250000
|
|
k( 8) = ( 0.1250000 -0.0721688 0.1408441), wk = 0.1250000
|
|
k( 9) = ( 0.3750000 0.6495191 0.0469480), wk = 0.1250000
|
|
k( 10) = ( 0.3750000 0.6495191 0.1408441), wk = 0.1250000
|
|
k( 11) = ( 0.3750000 -0.2165064 0.0469480), wk = 0.1250000
|
|
k( 12) = ( 0.3750000 -0.2165064 0.1408441), wk = 0.1250000
|
|
|
|
Dense grid: 9389 G-vectors FFT dimensions: ( 20, 20, 54)
|
|
|
|
Smooth grid: 5089 G-vectors FFT dimensions: ( 18, 18, 45)
|
|
|
|
Estimated max dynamical RAM per process > 14.88 MB
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 15.99979, renormalised to 16.00000
|
|
Starting wfc are 16 atomic wfcs
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
total cpu time spent up to now is 40.4 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 41.1 secs
|
|
|
|
total energy = -45.57761559 Ry
|
|
Harris-Foulkes estimate = -45.80830794 Ry
|
|
estimated scf accuracy < 0.39845716 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.49E-03, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 41.6 secs
|
|
|
|
total energy = -45.63713656 Ry
|
|
Harris-Foulkes estimate = -45.63701029 Ry
|
|
estimated scf accuracy < 0.00496279 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.10E-05, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 42.0 secs
|
|
|
|
total energy = -45.63790920 Ry
|
|
Harris-Foulkes estimate = -45.63783130 Ry
|
|
estimated scf accuracy < 0.00030712 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.92E-06, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 42.4 secs
|
|
|
|
total energy = -45.63794427 Ry
|
|
Harris-Foulkes estimate = -45.63794376 Ry
|
|
estimated scf accuracy < 0.00000306 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.91E-08, avg # of iterations = 3.1
|
|
|
|
total cpu time spent up to now is 42.8 secs
|
|
|
|
total energy = -45.63794607 Ry
|
|
Harris-Foulkes estimate = -45.63794597 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.57E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 43.3 secs
|
|
|
|
total energy = -45.63794610 Ry
|
|
Harris-Foulkes estimate = -45.63794610 Ry
|
|
estimated scf accuracy < 6.0E-09 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.77E-11, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 43.7 secs
|
|
|
|
total energy = -45.63794610 Ry
|
|
Harris-Foulkes estimate = -45.63794610 Ry
|
|
estimated scf accuracy < 2.8E-10 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.77E-12, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 44.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0469 ( 636 PWs) bands (ev):
|
|
|
|
-11.2995 -10.9794 0.0069 1.0405 1.0911 2.0078 2.1069 2.1428
|
|
|
|
k = 0.1250 0.2165 0.1408 ( 636 PWs) bands (ev):
|
|
|
|
-11.2103 -11.0779 0.5209 1.0549 1.0775 1.3379 2.1163 2.1312
|
|
|
|
k = 0.1250 0.5052 0.0469 ( 644 PWs) bands (ev):
|
|
|
|
-7.7352 -7.4935 -4.8158 -4.6324 -0.2087 -0.1150 4.0714 5.3622
|
|
|
|
k = 0.1250 0.5052 0.1408 ( 649 PWs) bands (ev):
|
|
|
|
-7.6667 -7.5667 -4.7641 -4.6881 -0.1818 -0.1430 4.4444 4.9841
|
|
|
|
k = 0.1250-0.3608 0.0469 ( 642 PWs) bands (ev):
|
|
|
|
-9.8365 -9.5459 -1.7823 -1.6550 0.5669 0.6454 1.7530 3.5839
|
|
|
|
k = 0.1250-0.3608 0.1408 ( 644 PWs) bands (ev):
|
|
|
|
-9.7550 -9.6348 -1.7456 -1.6928 0.5892 0.6218 2.2299 2.9783
|
|
|
|
k = 0.1250-0.0722 0.0469 ( 626 PWs) bands (ev):
|
|
|
|
-12.0425 -11.7074 -0.8947 1.1736 2.8321 2.8879 3.5070 3.5479
|
|
|
|
k = 0.1250-0.0722 0.1408 ( 618 PWs) bands (ev):
|
|
|
|
-11.9493 -11.8107 -0.3647 0.4772 2.8485 2.8716 3.5189 3.5359
|
|
|
|
k = 0.3750 0.6495 0.0469 ( 639 PWs) bands (ev):
|
|
|
|
-6.0882 -5.9709 -5.1807 -5.1298 -2.5343 -2.4156 5.8213 6.5225
|
|
|
|
k = 0.3750 0.6495 0.1408 ( 646 PWs) bands (ev):
|
|
|
|
-6.0486 -5.9993 -5.1746 -5.1528 -2.5017 -2.4525 6.1026 6.4137
|
|
|
|
k = 0.3750-0.2165 0.0469 ( 644 PWs) bands (ev):
|
|
|
|
-9.1179 -8.8422 -3.5006 -3.3286 1.1755 1.2383 2.5622 4.2429
|
|
|
|
k = 0.3750-0.2165 0.1408 ( 638 PWs) bands (ev):
|
|
|
|
-9.0404 -8.9263 -3.4516 -3.3804 1.1938 1.2198 3.0091 3.6994
|
|
|
|
highest occupied level (ev): 6.5225
|
|
|
|
! total energy = -45.63794610 Ry
|
|
Harris-Foulkes estimate = -45.63794610 Ry
|
|
estimated scf accuracy < 1.7E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -9.23102763 Ry
|
|
hartree contribution = 12.70668847 Ry
|
|
xc contribution = -14.13873467 Ry
|
|
ewald contribution = -34.97487226 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= 20.47
|
|
0.00021120 0.00000000 -0.00000000 31.07 0.00 -0.00
|
|
0.00000000 0.00021120 0.00000000 0.00 31.07 0.00
|
|
0.00000000 -0.00000000 -0.00000494 0.00 -0.00 -0.73
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
init_run : 1.07s CPU 1.08s WALL ( 2 calls)
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electrons : 33.88s CPU 34.00s WALL ( 8 calls)
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update_pot : 2.90s CPU 2.90s WALL ( 6 calls)
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forces : 1.16s CPU 1.15s WALL ( 8 calls)
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stress : 4.98s CPU 5.00s WALL ( 8 calls)
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Called by init_run:
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|
wfcinit : 0.29s CPU 0.29s WALL ( 2 calls)
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potinit : 0.42s CPU 0.43s WALL ( 2 calls)
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Called by electrons:
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|
c_bands : 17.23s CPU 17.32s WALL ( 73 calls)
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|
sum_band : 4.45s CPU 4.45s WALL ( 73 calls)
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v_of_rho : 12.47s CPU 12.50s WALL ( 79 calls)
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|
newd : 0.74s CPU 0.74s WALL ( 79 calls)
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mix_rho : 0.23s CPU 0.22s WALL ( 73 calls)
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|
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Called by c_bands:
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|
init_us_2 : 0.70s CPU 0.63s WALL ( 1968 calls)
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|
cegterg : 15.70s CPU 15.83s WALL ( 876 calls)
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Called by sum_band:
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|
sum_band:bec : 0.01s CPU 0.01s WALL ( 876 calls)
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|
addusdens : 0.99s CPU 0.97s WALL ( 73 calls)
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|
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|
Called by *egterg:
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|
h_psi : 13.22s CPU 13.40s WALL ( 2935 calls)
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|
s_psi : 0.46s CPU 0.47s WALL ( 2935 calls)
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|
g_psi : 0.15s CPU 0.17s WALL ( 2035 calls)
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|
cdiaghg : 0.65s CPU 0.61s WALL ( 2815 calls)
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|
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|
Called by h_psi:
|
|
h_psi:pot : 13.12s CPU 13.32s WALL ( 2935 calls)
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|
h_psi:calbec : 0.48s CPU 0.56s WALL ( 2935 calls)
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|
vloc_psi : 12.11s CPU 12.22s WALL ( 2935 calls)
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|
add_vuspsi : 0.52s CPU 0.52s WALL ( 2935 calls)
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|
|
|
General routines
|
|
calbec : 0.74s CPU 0.83s WALL ( 4291 calls)
|
|
fft : 2.09s CPU 2.05s WALL ( 5612 calls)
|
|
ffts : 0.03s CPU 0.04s WALL ( 152 calls)
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|
fftw : 10.86s CPU 11.20s WALL ( 46928 calls)
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|
interpolate : 0.12s CPU 0.12s WALL ( 152 calls)
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|
|
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|
|
PWSCF : 44.51s CPU 44.69s WALL
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|
|
|
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This run was terminated on: 9:31:15 5Oct2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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|
=------------------------------------------------------------------------------=
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