mirror of https://gitlab.com/QEF/q-e.git
1823 lines
66 KiB
Plaintext
1823 lines
66 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:20:23
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Serial version
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Reading input from vdw3.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-OBK8 ( 1 4 23 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-OBK8 ( 1 4 23 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/trunk/espresso/test-suite/..//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: 4ccd149ad7b2dd5091bd1393cbc90071
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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 randomized atomic wfcs
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total cpu time spent up to now is 1.2 secs
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per-process dynamical memory: 28.1 Mb
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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 1.6 secs
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total energy = -45.72328353 Ry
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Harris-Foulkes estimate = -45.96655470 Ry
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estimated scf accuracy < 0.41999768 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 = 2.62E-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 = -45.78954734 Ry
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Harris-Foulkes estimate = -45.78910885 Ry
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estimated scf accuracy < 0.00578467 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 = 3.62E-05, avg # of iterations = 2.2
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total cpu time spent up to now is 2.4 secs
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total energy = -45.79027766 Ry
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Harris-Foulkes estimate = -45.79015018 Ry
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estimated scf accuracy < 0.00041605 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 = 2.60E-06, avg # of iterations = 2.0
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total cpu time spent up to now is 2.8 secs
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total energy = -45.79032204 Ry
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Harris-Foulkes estimate = -45.79032126 Ry
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estimated scf accuracy < 0.00000258 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 = 1.61E-08, avg # of iterations = 3.7
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total cpu time spent up to now is 3.3 secs
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total energy = -45.79032492 Ry
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Harris-Foulkes estimate = -45.79032486 Ry
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estimated scf accuracy < 0.00000014 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 = 8.79E-10, avg # of iterations = 2.5
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total cpu time spent up to now is 3.7 secs
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total energy = -45.79032493 Ry
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Harris-Foulkes estimate = -45.79032494 Ry
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estimated scf accuracy < 0.00000002 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 = 1.54E-10, avg # of iterations = 2.5
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total cpu time spent up to now is 4.1 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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-11.6013 -11.3352 -0.1981 0.6600 0.7003 1.5855 1.7274 1.7557
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k = 0.1250 0.2165 0.1375 ( 654 PWs) bands (ev):
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-11.5265 -11.4164 0.2623 0.6716 0.6893 0.9915 1.7350 1.7467
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k = 0.1250 0.5052 0.0458 ( 662 PWs) bands (ev):
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-8.0583 -7.8595 -5.1469 -4.9975 -0.5672 -0.4925 3.8422 4.9893
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k = 0.1250 0.5052 0.1375 ( 662 PWs) bands (ev):
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-8.0017 -7.9194 -5.1045 -5.0426 -0.5457 -0.5147 4.1715 4.6499
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k = 0.1250-0.3608 0.0458 ( 661 PWs) bands (ev):
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-10.1457 -9.9050 -2.1374 -2.0347 0.2037 0.2660 1.5416 3.1705
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k = 0.1250-0.3608 0.1375 ( 657 PWs) bands (ev):
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-10.0777 -9.9781 -2.1077 -2.0652 0.2215 0.2473 1.9677 2.6345
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k = 0.1250-0.0722 0.0458 ( 639 PWs) bands (ev):
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-12.3408 -12.0617 -1.0973 0.7481 2.4414 2.4855 3.1101 3.1421
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k = 0.1250-0.0722 0.1375 ( 635 PWs) bands (ev):
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-12.2625 -12.1471 -0.6223 0.1304 2.4543 2.4726 3.1195 3.1328
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k = 0.3750 0.6495 0.0458 ( 647 PWs) bands (ev):
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-6.4336 -6.3373 -5.5262 -5.4850 -2.8648 -2.7696 5.5789 6.2031
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k = 0.3750 0.6495 0.1375 ( 662 PWs) bands (ev):
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-6.4019 -6.3616 -5.5199 -5.5024 -2.8384 -2.7989 5.8202 6.0934
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k = 0.3750-0.2165 0.0458 ( 658 PWs) bands (ev):
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-9.4312 -9.2033 -3.8393 -3.6994 0.7997 0.8492 2.3456 3.8397
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k = 0.3750-0.2165 0.1375 ( 656 PWs) bands (ev):
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-9.3667 -9.2724 -3.7993 -3.7414 0.8141 0.8346 2.7439 3.3579
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highest occupied level (ev): 6.2031
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! total energy = -45.79032494 Ry
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Harris-Foulkes estimate = -45.79032494 Ry
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estimated scf accuracy < 1.6E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -11.08672357 Ry
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hartree contribution = 13.50981949 Ry
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xc contribution = -14.30428690 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= 16.80
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0.00018912 -0.00000000 0.00000000 27.82 -0.00 0.00
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-0.00000000 0.00018912 -0.00000000 -0.00 27.82 -0.00
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0.00000000 -0.00000000 -0.00003555 0.00 -0.00 -5.23
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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 = -45.7903249377 Ry
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new trust radius = 0.0027307663 bohr
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new conv_thr = 0.0000000100 Ry
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new unit-cell volume = 235.83948 a.u.^3 ( 34.94780 Ang^3 )
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density = 2.28071 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 2.723977059
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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 1.361988530
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C 0.500000000 0.288675135 1.361988530
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Writing output data file graphite.save
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NEW-OLD atomic charge density approx. for the potential
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extrapolated charge 15.98577, renormalised to 16.00000
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total cpu time spent up to now is 5.8 secs
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per-process dynamical memory: 30.7 Mb
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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 = 2.10E-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 = -45.79032388 Ry
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Harris-Foulkes estimate = -45.79783346 Ry
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estimated scf accuracy < 0.00000339 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 = 2.12E-08, avg # of iterations = 3.3
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total cpu time spent up to now is 6.8 secs
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total energy = -45.79033264 Ry
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Harris-Foulkes estimate = -45.79033457 Ry
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estimated scf accuracy < 0.00000502 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 = 2.12E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 7.2 secs
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total energy = -45.79033189 Ry
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Harris-Foulkes estimate = -45.79033284 Ry
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estimated scf accuracy < 0.00000138 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 = 8.59E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 7.6 secs
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total energy = -45.79033218 Ry
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Harris-Foulkes estimate = -45.79033221 Ry
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estimated scf accuracy < 0.00000004 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 = 2.72E-10, avg # of iterations = 2.5
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total cpu time spent up to now is 8.1 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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-11.5920 -11.3241 -0.1914 0.6701 0.7107 1.6000 1.7376 1.7662
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k = 0.1250 0.2165 0.1377 ( 654 PWs) bands (ev):
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-11.5168 -11.4059 0.2709 0.6818 0.6997 1.0032 1.7452 1.7571
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k = 0.1250 0.5052 0.0459 ( 662 PWs) bands (ev):
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-8.0488 -7.8486 -5.1373 -4.9867 -0.5573 -0.4819 3.8496 5.0018
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k = 0.1250 0.5052 0.1377 ( 662 PWs) bands (ev):
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-7.9918 -7.9089 -5.0945 -5.0322 -0.5356 -0.5043 4.1805 4.6610
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k = 0.1250-0.3608 0.0459 ( 661 PWs) bands (ev):
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-10.1363 -9.8940 -2.1276 -2.0241 0.2137 0.2766 1.5485 3.1846
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k = 0.1250-0.3608 0.1377 ( 657 PWs) bands (ev):
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-10.0679 -9.9676 -2.0976 -2.0548 0.2317 0.2577 1.9764 2.6461
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k = 0.1250-0.0722 0.0459 ( 639 PWs) bands (ev):
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-12.3316 -12.0506 -1.0907 0.7628 2.4515 2.4960 3.1203 3.1526
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k = 0.1250-0.0722 0.1377 ( 635 PWs) bands (ev):
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-12.2528 -12.1366 -0.6137 0.1423 2.4645 2.4829 3.1298 3.1431
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k = 0.3750 0.6495 0.0459 ( 647 PWs) bands (ev):
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-6.4238 -6.3268 -5.5160 -5.4745 -2.8549 -2.7590 5.5867 6.2137
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k = 0.3750 0.6495 0.1377 ( 662 PWs) bands (ev):
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-6.3919 -6.3513 -5.5097 -5.4922 -2.8283 -2.7885 5.8294 6.1040
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k = 0.3750-0.2165 0.0459 ( 658 PWs) bands (ev):
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-9.4218 -9.1923 -3.8296 -3.6887 0.8098 0.8597 2.3526 3.8534
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k = 0.3750-0.2165 0.1377 ( 656 PWs) bands (ev):
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-9.3569 -9.2619 -3.7892 -3.7309 0.8243 0.8450 2.7526 3.3694
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highest occupied level (ev): 6.2137
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! total energy = -45.79033219 Ry
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Harris-Foulkes estimate = -45.79033219 Ry
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estimated scf accuracy < 1.9E-10 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -11.01772036 Ry
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hartree contribution = 13.48143293 Ry
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xc contribution = -14.30449131 Ry
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ewald contribution = -33.94955346 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= 16.93
|
|
0.00018922 -0.00000000 -0.00000000 27.83 -0.00 -0.00
|
|
-0.00000000 0.00018922 -0.00000000 -0.00 27.83 -0.00
|
|
-0.00000000 -0.00000000 -0.00003320 -0.00 -0.00 -4.88
|
|
|
|
|
|
number of scf cycles = 2
|
|
number of bfgs steps = 1
|
|
|
|
enthalpy old = -45.7903249377 Ry
|
|
enthalpy new = -45.7903321903 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
|
|
WARNING: bfgs curvature condition failed, Theta= 0.857
|
|
new trust radius = 0.0030051786 bohr
|
|
new conv_thr = 1.0E-10 Ry
|
|
|
|
new unit-cell volume = 235.60873 a.u.^3 ( 34.91361 Ang^3 )
|
|
density = 2.28295 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.721311824
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
C 0.000000000 -0.000000000 0.000000000
|
|
C 0.000000000 0.577350269 0.000000000
|
|
C 0.000000000 -0.000000000 1.360655912
|
|
C 0.500000000 0.288675135 1.360655912
|
|
|
|
|
|
|
|
Writing output data file graphite.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
extrapolated charge 15.98433, renormalised to 16.00000
|
|
|
|
total cpu time spent up to now is 9.7 secs
|
|
|
|
per-process dynamical memory: 30.7 Mb
|
|
|
|
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 = 2.55E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 10.3 secs
|
|
|
|
total energy = -45.79032950 Ry
|
|
Harris-Foulkes estimate = -45.79853745 Ry
|
|
estimated scf accuracy < 0.00000411 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.57E-08, avg # of iterations = 3.3
|
|
|
|
total cpu time spent up to now is 10.8 secs
|
|
|
|
total energy = -45.79034009 Ry
|
|
Harris-Foulkes estimate = -45.79034242 Ry
|
|
estimated scf accuracy < 0.00000607 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.57E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 11.1 secs
|
|
|
|
total energy = -45.79033919 Ry
|
|
Harris-Foulkes estimate = -45.79034033 Ry
|
|
estimated scf accuracy < 0.00000166 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.04E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 11.6 secs
|
|
|
|
total energy = -45.79033953 Ry
|
|
Harris-Foulkes estimate = -45.79033957 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.51E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 12.0 secs
|
|
|
|
total energy = -45.79033955 Ry
|
|
Harris-Foulkes estimate = -45.79033955 Ry
|
|
estimated scf accuracy < 2.6E-10 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.60E-12, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 12.4 secs
|
|
|
|
total energy = -45.79033955 Ry
|
|
Harris-Foulkes estimate = -45.79033955 Ry
|
|
estimated scf accuracy < 1.4E-10 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.62E-13, avg # of iterations = 2.8
|
|
|
|
total cpu time spent up to now is 12.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0459 ( 646 PWs) bands (ev):
|
|
|
|
-11.5818 -11.3119 -0.1840 0.6812 0.7222 1.6160 1.7488 1.7776
|
|
|
|
k = 0.1250 0.2165 0.1378 ( 654 PWs) bands (ev):
|
|
|
|
-11.5060 -11.3943 0.2804 0.6930 0.7111 1.0162 1.7565 1.7685
|
|
|
|
k = 0.1250 0.5052 0.0459 ( 662 PWs) bands (ev):
|
|
|
|
-8.0383 -7.8366 -5.1266 -4.9748 -0.5463 -0.4703 3.8577 5.0156
|
|
|
|
k = 0.1250 0.5052 0.1378 ( 662 PWs) bands (ev):
|
|
|
|
-7.9809 -7.8974 -5.0835 -5.0207 -0.5244 -0.4929 4.1903 4.6733
|
|
|
|
k = 0.1250-0.3608 0.0459 ( 661 PWs) bands (ev):
|
|
|
|
-10.1260 -9.8818 -2.1167 -2.0123 0.2247 0.2882 1.5561 3.2001
|
|
|
|
k = 0.1250-0.3608 0.1378 ( 657 PWs) bands (ev):
|
|
|
|
-10.0571 -9.9560 -2.0865 -2.0433 0.2429 0.2691 1.9860 2.6589
|
|
|
|
k = 0.1250-0.0722 0.0459 ( 639 PWs) bands (ev):
|
|
|
|
-12.3214 -12.0383 -1.0833 0.7790 2.4627 2.5075 3.1315 3.1641
|
|
|
|
k = 0.1250-0.0722 0.1378 ( 635 PWs) bands (ev):
|
|
|
|
-12.2420 -12.1250 -0.6042 0.1553 2.4758 2.4944 3.1410 3.1545
|
|
|
|
k = 0.3750 0.6495 0.0459 ( 647 PWs) bands (ev):
|
|
|
|
-6.4130 -6.3152 -5.5048 -5.4630 -2.8440 -2.7473 5.5953 6.2254
|
|
|
|
k = 0.3750 0.6495 0.1378 ( 662 PWs) bands (ev):
|
|
|
|
-6.3808 -6.3399 -5.4986 -5.4808 -2.8172 -2.7771 5.8395 6.1156
|
|
|
|
k = 0.3750-0.2165 0.0459 ( 658 PWs) bands (ev):
|
|
|
|
-9.4115 -9.1802 -3.8189 -3.6768 0.8209 0.8713 2.3604 3.8685
|
|
|
|
k = 0.3750-0.2165 0.1378 ( 656 PWs) bands (ev):
|
|
|
|
-9.3461 -9.2503 -3.7782 -3.7194 0.8356 0.8564 2.7623 3.3820
|
|
|
|
highest occupied level (ev): 6.2254
|
|
|
|
! total energy = -45.79033955 Ry
|
|
Harris-Foulkes estimate = -45.79033955 Ry
|
|
estimated scf accuracy < 4.7E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -10.94185224 Ry
|
|
hartree contribution = 13.45024681 Ry
|
|
xc contribution = -14.30471902 Ry
|
|
ewald contribution = -33.99401510 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= 17.06
|
|
0.00018921 -0.00000000 0.00000000 27.83 -0.00 0.00
|
|
-0.00000000 0.00018921 -0.00000000 -0.00 27.83 -0.00
|
|
0.00000000 -0.00000000 -0.00003041 0.00 -0.00 -4.47
|
|
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 2
|
|
|
|
enthalpy old = -45.7903321903 Ry
|
|
enthalpy new = -45.7903395470 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0045099748 bohr
|
|
new conv_thr = 1.0E-10 Ry
|
|
|
|
new unit-cell volume = 235.26259 a.u.^3 ( 34.86232 Ang^3 )
|
|
density = 2.28630 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.717313972
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
C 0.000000000 -0.000000000 0.000000000
|
|
C 0.000000000 0.577350269 0.000000000
|
|
C 0.000000000 0.000000000 1.358656986
|
|
C 0.500000000 0.288675135 1.358656986
|
|
|
|
|
|
|
|
Writing output data file graphite.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
extrapolated charge 15.97646, renormalised to 16.00000
|
|
|
|
total cpu time spent up to now is 14.5 secs
|
|
|
|
per-process dynamical memory: 30.7 Mb
|
|
|
|
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 = 5.73E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 15.2 secs
|
|
|
|
total energy = -45.79032677 Ry
|
|
Harris-Foulkes estimate = -45.80252435 Ry
|
|
estimated scf accuracy < 0.00000925 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.78E-08, avg # of iterations = 3.3
|
|
|
|
total cpu time spent up to now is 15.6 secs
|
|
|
|
total energy = -45.79035056 Ry
|
|
Harris-Foulkes estimate = -45.79035580 Ry
|
|
estimated scf accuracy < 0.00001362 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.78E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 16.0 secs
|
|
|
|
total energy = -45.79034854 Ry
|
|
Harris-Foulkes estimate = -45.79035110 Ry
|
|
estimated scf accuracy < 0.00000372 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.33E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 16.4 secs
|
|
|
|
total energy = -45.79034932 Ry
|
|
Harris-Foulkes estimate = -45.79034941 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.16E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 16.8 secs
|
|
|
|
total energy = -45.79034935 Ry
|
|
Harris-Foulkes estimate = -45.79034935 Ry
|
|
estimated scf accuracy < 7.7E-10 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.79E-12, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 17.2 secs
|
|
|
|
total energy = -45.79034935 Ry
|
|
Harris-Foulkes estimate = -45.79034935 Ry
|
|
estimated scf accuracy < 4.6E-10 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.87E-12, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 17.7 secs
|
|
|
|
total energy = -45.79034935 Ry
|
|
Harris-Foulkes estimate = -45.79034935 Ry
|
|
estimated scf accuracy < 1.1E-10 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.05E-13, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 18.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0460 ( 646 PWs) bands (ev):
|
|
|
|
-11.5665 -11.2935 -0.1729 0.6979 0.7395 1.6401 1.7656 1.7949
|
|
|
|
k = 0.1250 0.2165 0.1380 ( 654 PWs) bands (ev):
|
|
|
|
-11.4898 -11.3769 0.2947 0.7099 0.7282 1.0357 1.7734 1.7856
|
|
|
|
k = 0.1250 0.5052 0.0460 ( 662 PWs) bands (ev):
|
|
|
|
-8.0226 -7.8185 -5.1106 -4.9570 -0.5298 -0.4528 3.8699 5.0364
|
|
|
|
k = 0.1250 0.5052 0.1380 ( 662 PWs) bands (ev):
|
|
|
|
-7.9645 -7.8800 -5.0670 -5.0034 -0.5076 -0.4757 4.2051 4.6917
|
|
|
|
k = 0.1250-0.3608 0.0460 ( 661 PWs) bands (ev):
|
|
|
|
-10.1105 -9.8635 -2.1004 -1.9947 0.2413 0.3056 1.5675 3.2235
|
|
|
|
k = 0.1250-0.3608 0.1380 ( 657 PWs) bands (ev):
|
|
|
|
-10.0409 -9.9386 -2.0699 -2.0261 0.2597 0.2863 2.0004 2.6782
|
|
|
|
k = 0.1250-0.0722 0.0460 ( 639 PWs) bands (ev):
|
|
|
|
-12.3061 -12.0199 -1.0723 0.8034 2.4794 2.5249 3.1483 3.1814
|
|
|
|
k = 0.1250-0.0722 0.1380 ( 635 PWs) bands (ev):
|
|
|
|
-12.2259 -12.1075 -0.5899 0.1749 2.4927 2.5115 3.1580 3.1717
|
|
|
|
k = 0.3750 0.6495 0.0460 ( 647 PWs) bands (ev):
|
|
|
|
-6.3968 -6.2978 -5.4880 -5.4457 -2.8276 -2.7297 5.6081 6.2429
|
|
|
|
k = 0.3750 0.6495 0.1380 ( 662 PWs) bands (ev):
|
|
|
|
-6.3642 -6.3228 -5.4817 -5.4638 -2.8005 -2.7599 5.8547 6.1330
|
|
|
|
k = 0.3750-0.2165 0.0460 ( 658 PWs) bands (ev):
|
|
|
|
-9.3959 -9.1620 -3.8028 -3.6590 0.8375 0.8887 2.3720 3.8912
|
|
|
|
k = 0.3750-0.2165 0.1380 ( 656 PWs) bands (ev):
|
|
|
|
-9.3298 -9.2329 -3.7617 -3.7021 0.8525 0.8736 2.7768 3.4010
|
|
|
|
highest occupied level (ev): 6.2429
|
|
|
|
! total energy = -45.79034935 Ry
|
|
Harris-Foulkes estimate = -45.79034935 Ry
|
|
estimated scf accuracy < 3.9E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -10.82809395 Ry
|
|
hartree contribution = 13.40351662 Ry
|
|
xc contribution = -14.30506409 Ry
|
|
ewald contribution = -34.06070793 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= 17.28
|
|
0.00018925 0.00000000 -0.00000000 27.84 0.00 -0.00
|
|
0.00000000 0.00018925 0.00000000 0.00 27.84 0.00
|
|
-0.00000000 0.00000000 -0.00002618 -0.00 0.00 -3.85
|
|
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 3
|
|
|
|
enthalpy old = -45.7903395470 Ry
|
|
enthalpy new = -45.7903493512 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0067699368 bohr
|
|
new conv_thr = 1.0E-10 Ry
|
|
|
|
new unit-cell volume = 234.74340 a.u.^3 ( 34.78538 Ang^3 )
|
|
density = 2.29136 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.711317194
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
C 0.000000000 -0.000000000 0.000000000
|
|
C 0.000000000 0.577350269 0.000000000
|
|
C 0.000000000 0.000000000 1.355658597
|
|
C 0.500000000 0.288675135 1.355658597
|
|
|
|
|
|
|
|
Writing output data file graphite.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
extrapolated charge 15.96461, renormalised to 16.00000
|
|
|
|
total cpu time spent up to now is 19.7 secs
|
|
|
|
per-process dynamical memory: 30.9 Mb
|
|
|
|
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 20.1 secs
|
|
|
|
total energy = -45.79031091 Ry
|
|
Harris-Foulkes estimate = -45.80834893 Ry
|
|
estimated scf accuracy < 0.00002061 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.29E-07, avg # of iterations = 3.3
|
|
|
|
total cpu time spent up to now is 20.6 secs
|
|
|
|
total energy = -45.79036393 Ry
|
|
Harris-Foulkes estimate = -45.79037558 Ry
|
|
estimated scf accuracy < 0.00003028 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.29E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 20.9 secs
|
|
|
|
total energy = -45.79035941 Ry
|
|
Harris-Foulkes estimate = -45.79036514 Ry
|
|
estimated scf accuracy < 0.00000828 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.17E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 21.4 secs
|
|
|
|
total energy = -45.79036117 Ry
|
|
Harris-Foulkes estimate = -45.79036139 Ry
|
|
estimated scf accuracy < 0.00000034 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.14E-09, avg # of iterations = 2.4
|
|
|
|
total cpu time spent up to now is 21.8 secs
|
|
|
|
total energy = -45.79036125 Ry
|
|
Harris-Foulkes estimate = -45.79036125 Ry
|
|
estimated scf accuracy < 1.5E-09 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.30E-12, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 22.2 secs
|
|
|
|
total energy = -45.79036125 Ry
|
|
Harris-Foulkes estimate = -45.79036125 Ry
|
|
estimated scf accuracy < 1.0E-09 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.45E-12, avg # of iterations = 2.6
|
|
|
|
total cpu time spent up to now is 22.6 secs
|
|
|
|
total energy = -45.79036125 Ry
|
|
Harris-Foulkes estimate = -45.79036125 Ry
|
|
estimated scf accuracy < 1.9E-10 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.18E-12, avg # of iterations = 1.4
|
|
|
|
total cpu time spent up to now is 23.0 secs
|
|
|
|
total energy = -45.79036125 Ry
|
|
Harris-Foulkes estimate = -45.79036125 Ry
|
|
estimated scf accuracy < 1.1E-10 Ry
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.74E-13, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 23.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0461 ( 646 PWs) bands (ev):
|
|
|
|
-11.5434 -11.2658 -0.1562 0.7231 0.7655 1.6765 1.7910 1.8208
|
|
|
|
k = 0.1250 0.2165 0.1383 ( 654 PWs) bands (ev):
|
|
|
|
-11.4655 -11.3507 0.3162 0.7353 0.7540 1.0652 1.7989 1.8113
|
|
|
|
k = 0.1250 0.5052 0.0461 ( 662 PWs) bands (ev):
|
|
|
|
-7.9990 -7.7913 -5.0865 -4.9301 -0.5050 -0.4264 3.8883 5.0677
|
|
|
|
k = 0.1250 0.5052 0.1383 ( 662 PWs) bands (ev):
|
|
|
|
-7.9399 -7.8539 -5.0422 -4.9774 -0.4823 -0.4498 4.2274 4.7194
|
|
|
|
k = 0.1250-0.3608 0.0461 ( 661 PWs) bands (ev):
|
|
|
|
-10.0873 -9.8360 -2.0759 -1.9682 0.2663 0.3319 1.5845 3.2588
|
|
|
|
k = 0.1250-0.3608 0.1383 ( 657 PWs) bands (ev):
|
|
|
|
-10.0164 -9.9125 -2.0448 -2.0001 0.2850 0.3122 2.0220 2.7072
|
|
|
|
k = 0.1250-0.0722 0.0461 ( 639 PWs) bands (ev):
|
|
|
|
-12.2832 -11.9921 -1.0558 0.8401 2.5046 2.5510 3.1736 3.2074
|
|
|
|
k = 0.1250-0.0722 0.1383 ( 635 PWs) bands (ev):
|
|
|
|
-12.2017 -12.0813 -0.5684 0.2045 2.5181 2.5374 3.1835 3.1975
|
|
|
|
k = 0.3750 0.6495 0.0461 ( 647 PWs) bands (ev):
|
|
|
|
-6.3725 -6.2717 -5.4627 -5.4197 -2.8030 -2.7033 5.6275 6.2693
|
|
|
|
k = 0.3750 0.6495 0.1383 ( 662 PWs) bands (ev):
|
|
|
|
-6.3392 -6.2970 -5.4564 -5.4382 -2.7754 -2.7341 5.8776 6.1593
|
|
|
|
k = 0.3750-0.2165 0.0461 ( 658 PWs) bands (ev):
|
|
|
|
-9.3726 -9.1345 -3.7787 -3.6322 0.8626 0.9148 2.3894 3.9254
|
|
|
|
k = 0.3750-0.2165 0.1383 ( 656 PWs) bands (ev):
|
|
|
|
-9.3053 -9.2068 -3.7368 -3.6761 0.8779 0.8995 2.7986 3.4297
|
|
|
|
highest occupied level (ev): 6.2693
|
|
|
|
! total energy = -45.79036125 Ry
|
|
Harris-Foulkes estimate = -45.79036125 Ry
|
|
estimated scf accuracy < 2.7E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -10.65756936 Ry
|
|
hartree contribution = 13.33354867 Ry
|
|
xc contribution = -14.30559254 Ry
|
|
ewald contribution = -34.16074802 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= 17.61
|
|
0.00018930 0.00000000 0.00000000 27.85 0.00 0.00
|
|
0.00000000 0.00018930 0.00000000 0.00 27.85 0.00
|
|
0.00000000 0.00000000 -0.00001956 0.00 0.00 -2.88
|
|
|
|
|
|
number of scf cycles = 5
|
|
number of bfgs steps = 4
|
|
|
|
enthalpy old = -45.7903493512 Ry
|
|
enthalpy new = -45.7903612491 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0101661291 bohr
|
|
new conv_thr = 1.0E-10 Ry
|
|
|
|
new unit-cell volume = 233.96461 a.u.^3 ( 34.66998 Ang^3 )
|
|
density = 2.29899 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.702322026
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
C 0.000000000 -0.000000000 0.000000000
|
|
C 0.000000000 0.577350269 0.000000000
|
|
C 0.000000000 0.000000000 1.351161013
|
|
C 0.500000000 0.288675135 1.351161013
|
|
|
|
|
|
|
|
Writing output data file graphite.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
extrapolated charge 15.94674, renormalised to 16.00000
|
|
|
|
total cpu time spent up to now is 25.1 secs
|
|
|
|
per-process dynamical memory: 31.1 Mb
|
|
|
|
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 25.5 secs
|
|
|
|
total energy = -45.79025978 Ry
|
|
Harris-Foulkes estimate = -45.81673427 Ry
|
|
estimated scf accuracy < 0.00004625 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.89E-07, avg # of iterations = 3.3
|
|
|
|
total cpu time spent up to now is 26.0 secs
|
|
|
|
total energy = -45.79037864 Ry
|
|
Harris-Foulkes estimate = -45.79040471 Ry
|
|
estimated scf accuracy < 0.00006779 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.89E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 26.3 secs
|
|
|
|
total energy = -45.79036854 Ry
|
|
Harris-Foulkes estimate = -45.79038134 Ry
|
|
estimated scf accuracy < 0.00001852 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.16E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 26.8 secs
|
|
|
|
total energy = -45.79037247 Ry
|
|
Harris-Foulkes estimate = -45.79037297 Ry
|
|
estimated scf accuracy < 0.00000078 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.84E-09, avg # of iterations = 2.4
|
|
|
|
total cpu time spent up to now is 27.2 secs
|
|
|
|
total energy = -45.79037264 Ry
|
|
Harris-Foulkes estimate = -45.79037264 Ry
|
|
estimated scf accuracy < 3.8E-09 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.38E-11, avg # of iterations = 2.8
|
|
|
|
total cpu time spent up to now is 27.6 secs
|
|
|
|
total energy = -45.79037264 Ry
|
|
Harris-Foulkes estimate = -45.79037264 Ry
|
|
estimated scf accuracy < 3.2E-09 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.02E-11, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 28.0 secs
|
|
|
|
total energy = -45.79037264 Ry
|
|
Harris-Foulkes estimate = -45.79037264 Ry
|
|
estimated scf accuracy < 1.7E-10 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.07E-12, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 28.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0463 ( 646 PWs) bands (ev):
|
|
|
|
-11.5087 -11.2239 -0.1312 0.7611 0.8048 1.7314 1.8293 1.8601
|
|
|
|
k = 0.1250 0.2165 0.1388 ( 654 PWs) bands (ev):
|
|
|
|
-11.4289 -11.3111 0.3486 0.7736 0.7929 1.1096 1.8374 1.8502
|
|
|
|
k = 0.1250 0.5052 0.0463 ( 662 PWs) bands (ev):
|
|
|
|
-7.9634 -7.7501 -5.0502 -4.8895 -0.4675 -0.3866 3.9160 5.1149
|
|
|
|
k = 0.1250 0.5052 0.1388 ( 662 PWs) bands (ev):
|
|
|
|
-7.9027 -7.8145 -5.0046 -4.9381 -0.4442 -0.4107 4.2609 4.7614
|
|
|
|
k = 0.1250-0.3608 0.0463 ( 661 PWs) bands (ev):
|
|
|
|
-10.0522 -9.7944 -2.0389 -1.9281 0.3039 0.3715 1.6102 3.3122
|
|
|
|
k = 0.1250-0.3608 0.1388 ( 657 PWs) bands (ev):
|
|
|
|
-9.9796 -9.8729 -2.0069 -1.9610 0.3232 0.3512 2.0547 2.7510
|
|
|
|
k = 0.1250-0.0722 0.0463 ( 639 PWs) bands (ev):
|
|
|
|
-12.2486 -11.9501 -1.0309 0.8957 2.5425 2.5905 3.2118 3.2467
|
|
|
|
k = 0.1250-0.0722 0.1388 ( 635 PWs) bands (ev):
|
|
|
|
-12.1651 -12.0416 -0.5360 0.2492 2.5566 2.5764 3.2220 3.2365
|
|
|
|
k = 0.3750 0.6495 0.0463 ( 647 PWs) bands (ev):
|
|
|
|
-6.3358 -6.2322 -5.4244 -5.3804 -2.7659 -2.6633 5.6565 6.3090
|
|
|
|
k = 0.3750 0.6495 0.1388 ( 662 PWs) bands (ev):
|
|
|
|
-6.3014 -6.2581 -5.4182 -5.3995 -2.7375 -2.6950 5.9121 6.1990
|
|
|
|
k = 0.3750-0.2165 0.0463 ( 658 PWs) bands (ev):
|
|
|
|
-9.3373 -9.0930 -3.7422 -3.5916 0.9005 0.9544 2.4157 3.9772
|
|
|
|
k = 0.3750-0.2165 0.1388 ( 656 PWs) bands (ev):
|
|
|
|
-9.2683 -9.1672 -3.6992 -3.6368 0.9162 0.9385 2.8314 3.4730
|
|
|
|
highest occupied level (ev): 6.3090
|
|
|
|
! total energy = -45.79037264 Ry
|
|
Harris-Foulkes estimate = -45.79037264 Ry
|
|
estimated scf accuracy < 6.9E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -10.40198661 Ry
|
|
hartree contribution = 13.22881854 Ry
|
|
xc contribution = -14.30639447 Ry
|
|
ewald contribution = -34.31081011 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= 18.09
|
|
0.00018931 0.00000000 0.00000000 27.85 0.00 0.00
|
|
0.00000000 0.00018931 -0.00000000 0.00 27.85 -0.00
|
|
0.00000000 -0.00000000 -0.00000960 0.00 -0.00 -1.41
|
|
|
|
|
|
number of scf cycles = 6
|
|
number of bfgs steps = 5
|
|
|
|
enthalpy old = -45.7903612491 Ry
|
|
enthalpy new = -45.7903726422 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0098079305 bohr
|
|
new conv_thr = 1.0E-10 Ry
|
|
|
|
new unit-cell volume = 233.21450 a.u.^3 ( 34.55882 Ang^3 )
|
|
density = 2.30638 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.693658206
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
C 0.000000000 -0.000000000 0.000000000
|
|
C 0.000000000 0.577350269 0.000000000
|
|
C 0.000000000 0.000000000 1.346829103
|
|
C 0.500000000 0.288675135 1.346829103
|
|
|
|
|
|
|
|
Writing output data file graphite.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
extrapolated charge 15.94854, renormalised to 16.00000
|
|
|
|
total cpu time spent up to now is 30.1 secs
|
|
|
|
per-process dynamical memory: 31.1 Mb
|
|
|
|
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 30.5 secs
|
|
|
|
total energy = -45.79027168 Ry
|
|
Harris-Foulkes estimate = -45.81519955 Ry
|
|
estimated scf accuracy < 0.00004272 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.67E-07, avg # of iterations = 3.3
|
|
|
|
total cpu time spent up to now is 31.0 secs
|
|
|
|
total energy = -45.79038165 Ry
|
|
Harris-Foulkes estimate = -45.79040573 Ry
|
|
estimated scf accuracy < 0.00006264 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.67E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 31.3 secs
|
|
|
|
total energy = -45.79037230 Ry
|
|
Harris-Foulkes estimate = -45.79038414 Ry
|
|
estimated scf accuracy < 0.00001714 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.07E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 31.7 secs
|
|
|
|
total energy = -45.79037594 Ry
|
|
Harris-Foulkes estimate = -45.79037640 Ry
|
|
estimated scf accuracy < 0.00000072 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.51E-09, avg # of iterations = 2.4
|
|
|
|
total cpu time spent up to now is 32.2 secs
|
|
|
|
total energy = -45.79037609 Ry
|
|
Harris-Foulkes estimate = -45.79037609 Ry
|
|
estimated scf accuracy < 3.3E-09 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.05E-11, avg # of iterations = 2.8
|
|
|
|
total cpu time spent up to now is 32.6 secs
|
|
|
|
total energy = -45.79037610 Ry
|
|
Harris-Foulkes estimate = -45.79037610 Ry
|
|
estimated scf accuracy < 2.8E-09 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.73E-11, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 33.0 secs
|
|
|
|
total energy = -45.79037610 Ry
|
|
Harris-Foulkes estimate = -45.79037610 Ry
|
|
estimated scf accuracy < 1.6E-10 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.01E-12, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 33.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0464 ( 646 PWs) bands (ev):
|
|
|
|
-11.4750 -11.1833 -0.1069 0.7978 0.8428 1.7849 1.8663 1.8981
|
|
|
|
k = 0.1250 0.2165 0.1392 ( 654 PWs) bands (ev):
|
|
|
|
-11.3934 -11.2727 0.3800 0.8108 0.8307 1.1528 1.8747 1.8879
|
|
|
|
k = 0.1250 0.5052 0.0464 ( 662 PWs) bands (ev):
|
|
|
|
-7.9289 -7.7102 -5.0150 -4.8501 -0.4312 -0.3480 3.9427 5.1608
|
|
|
|
k = 0.1250 0.5052 0.1392 ( 662 PWs) bands (ev):
|
|
|
|
-7.8668 -7.7763 -4.9683 -4.9000 -0.4073 -0.3728 4.2934 4.8020
|
|
|
|
k = 0.1250-0.3608 0.0464 ( 661 PWs) bands (ev):
|
|
|
|
-10.0183 -9.7540 -2.0031 -1.8892 0.3404 0.4100 1.6350 3.3641
|
|
|
|
k = 0.1250-0.3608 0.1392 ( 657 PWs) bands (ev):
|
|
|
|
-9.9439 -9.8346 -1.9702 -1.9230 0.3603 0.3891 2.0863 2.7935
|
|
|
|
k = 0.1250-0.0722 0.0464 ( 639 PWs) bands (ev):
|
|
|
|
-12.2151 -11.9094 -1.0069 0.9497 2.5793 2.6287 3.2488 3.2849
|
|
|
|
k = 0.1250-0.0722 0.1392 ( 635 PWs) bands (ev):
|
|
|
|
-12.1297 -12.0032 -0.5046 0.2926 2.5938 2.6142 3.2594 3.2743
|
|
|
|
k = 0.3750 0.6495 0.0464 ( 647 PWs) bands (ev):
|
|
|
|
-6.3003 -6.1940 -5.3874 -5.3423 -2.7299 -2.6245 5.6846 6.3475
|
|
|
|
k = 0.3750 0.6495 0.1392 ( 662 PWs) bands (ev):
|
|
|
|
-6.2649 -6.2204 -5.3812 -5.3620 -2.7008 -2.6572 5.9455 6.2375
|
|
|
|
k = 0.3750-0.2165 0.0464 ( 658 PWs) bands (ev):
|
|
|
|
-9.3032 -9.0528 -3.7069 -3.5523 0.9372 0.9928 2.4410 4.0275
|
|
|
|
k = 0.3750-0.2165 0.1392 ( 656 PWs) bands (ev):
|
|
|
|
-9.2326 -9.1289 -3.6628 -3.5987 0.9534 0.9764 2.8633 3.5150
|
|
|
|
highest occupied level (ev): 6.3475
|
|
|
|
! total energy = -45.79037610 Ry
|
|
Harris-Foulkes estimate = -45.79037610 Ry
|
|
estimated scf accuracy < 6.3E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -10.15608024 Ry
|
|
hartree contribution = 13.12823723 Ry
|
|
xc contribution = -14.30718633 Ry
|
|
ewald contribution = -34.45534676 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= 18.58
|
|
0.00018930 -0.00000000 0.00000000 27.85 -0.00 0.00
|
|
-0.00000000 0.00018930 0.00000000 -0.00 27.85 0.00
|
|
-0.00000000 -0.00000000 0.00000039 -0.00 -0.00 0.06
|
|
|
|
|
|
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 = -45.7903760958 Ry
|
|
Begin final coordinates
|
|
new unit-cell volume = 233.21450 a.u.^3 ( 34.55882 Ang^3 )
|
|
density = 2.30638 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.693658206
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
C 0.000000000 -0.000000000 0.000000000
|
|
C 0.000000000 0.577350269 0.000000000
|
|
C 0.000000000 0.000000000 1.346829103
|
|
C 0.500000000 0.288675135 1.346829103
|
|
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 9521 5149 1093
|
|
|
|
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 4.6412 a.u.
|
|
unit-cell volume = 233.2145 (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-OBK8 ( 1 4 23 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 2.693658 )
|
|
|
|
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 0.371242 )
|
|
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/home/giannozz/trunk/espresso/test-suite/..//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: 4ccd149ad7b2dd5091bd1393cbc90071
|
|
|
|
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 1.3468291 )
|
|
4 C tau( 4) = ( 0.5000000 0.2886751 1.3468291 )
|
|
|
|
number of k points= 12
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.1250000 0.2165064 0.0464053), wk = 0.1250000
|
|
k( 2) = ( 0.1250000 0.2165064 0.1392159), wk = 0.1250000
|
|
k( 3) = ( 0.1250000 0.5051815 0.0464053), wk = 0.2500000
|
|
k( 4) = ( 0.1250000 0.5051815 0.1392159), wk = 0.2500000
|
|
k( 5) = ( 0.1250000 -0.3608439 0.0464053), wk = 0.2500000
|
|
k( 6) = ( 0.1250000 -0.3608439 0.1392159), wk = 0.2500000
|
|
k( 7) = ( 0.1250000 -0.0721688 0.0464053), wk = 0.1250000
|
|
k( 8) = ( 0.1250000 -0.0721688 0.1392159), wk = 0.1250000
|
|
k( 9) = ( 0.3750000 0.6495191 0.0464053), wk = 0.1250000
|
|
k( 10) = ( 0.3750000 0.6495191 0.1392159), wk = 0.1250000
|
|
k( 11) = ( 0.3750000 -0.2165064 0.0464053), wk = 0.1250000
|
|
k( 12) = ( 0.3750000 -0.2165064 0.1392159), wk = 0.1250000
|
|
|
|
Dense grid: 9521 G-vectors FFT dimensions: ( 20, 20, 54)
|
|
|
|
Smooth grid: 5149 G-vectors FFT dimensions: ( 18, 18, 45)
|
|
|
|
Estimated max dynamical RAM per process > 15.06 MB
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 15.99979, renormalised to 16.00000
|
|
Starting wfc are 16 randomized atomic wfcs
|
|
|
|
Writing output data file graphite.save
|
|
|
|
total cpu time spent up to now is 35.0 secs
|
|
|
|
per-process dynamical memory: 31.1 Mb
|
|
|
|
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 35.6 secs
|
|
|
|
total energy = -45.72476049 Ry
|
|
Harris-Foulkes estimate = -45.96685245 Ry
|
|
estimated scf accuracy < 0.42046553 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.63E-03, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 36.0 secs
|
|
|
|
total energy = -45.78945442 Ry
|
|
Harris-Foulkes estimate = -45.78902836 Ry
|
|
estimated scf accuracy < 0.00558639 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.49E-05, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 36.3 secs
|
|
|
|
total energy = -45.79027601 Ry
|
|
Harris-Foulkes estimate = -45.79015743 Ry
|
|
estimated scf accuracy < 0.00036267 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.27E-06, avg # of iterations = 2.1
|
|
|
|
total cpu time spent up to now is 36.7 secs
|
|
|
|
total energy = -45.79032085 Ry
|
|
Harris-Foulkes estimate = -45.79031918 Ry
|
|
estimated scf accuracy < 0.00000250 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.56E-08, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 37.1 secs
|
|
|
|
total energy = -45.79032290 Ry
|
|
Harris-Foulkes estimate = -45.79032298 Ry
|
|
estimated scf accuracy < 0.00000021 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.29E-09, avg # of iterations = 2.9
|
|
|
|
total cpu time spent up to now is 37.5 secs
|
|
|
|
total energy = -45.79032296 Ry
|
|
Harris-Foulkes estimate = -45.79032299 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.03E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 37.9 secs
|
|
|
|
total energy = -45.79032297 Ry
|
|
Harris-Foulkes estimate = -45.79032297 Ry
|
|
estimated scf accuracy < 5.2E-09 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.22E-11, avg # of iterations = 3.3
|
|
|
|
total cpu time spent up to now is 38.3 secs
|
|
|
|
total energy = -45.79032297 Ry
|
|
Harris-Foulkes estimate = -45.79032297 Ry
|
|
estimated scf accuracy < 5.3E-10 Ry
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.33E-12, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 38.7 secs
|
|
|
|
total energy = -45.79032297 Ry
|
|
Harris-Foulkes estimate = -45.79032297 Ry
|
|
estimated scf accuracy < 1.5E-10 Ry
|
|
|
|
iteration # 10 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.68E-13, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 39.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0464 ( 639 PWs) bands (ev):
|
|
|
|
-11.4751 -11.1834 -0.1068 0.7977 0.8427 1.7850 1.8662 1.8980
|
|
|
|
k = 0.1250 0.2165 0.1392 ( 640 PWs) bands (ev):
|
|
|
|
-11.3935 -11.2728 0.3801 0.8107 0.8306 1.1529 1.8746 1.8878
|
|
|
|
k = 0.1250 0.5052 0.0464 ( 651 PWs) bands (ev):
|
|
|
|
-7.9291 -7.7103 -5.0151 -4.8502 -0.4313 -0.3481 3.9429 5.1609
|
|
|
|
k = 0.1250 0.5052 0.1392 ( 654 PWs) bands (ev):
|
|
|
|
-7.8669 -7.7764 -4.9684 -4.9001 -0.4074 -0.3729 4.2936 4.8021
|
|
|
|
k = 0.1250-0.3608 0.0464 ( 649 PWs) bands (ev):
|
|
|
|
-10.0184 -9.7541 -2.0032 -1.8893 0.3403 0.4099 1.6353 3.3642
|
|
|
|
k = 0.1250-0.3608 0.1392 ( 651 PWs) bands (ev):
|
|
|
|
-9.9440 -9.8347 -1.9703 -1.9231 0.3601 0.3890 2.0864 2.7936
|
|
|
|
k = 0.1250-0.0722 0.0464 ( 633 PWs) bands (ev):
|
|
|
|
-12.2152 -11.9095 -1.0068 0.9498 2.5792 2.6286 3.2487 3.2847
|
|
|
|
k = 0.1250-0.0722 0.1392 ( 629 PWs) bands (ev):
|
|
|
|
-12.1298 -12.0034 -0.5045 0.2927 2.5937 2.6141 3.2592 3.2742
|
|
|
|
k = 0.3750 0.6495 0.0464 ( 643 PWs) bands (ev):
|
|
|
|
-6.3004 -6.1941 -5.3875 -5.3424 -2.7300 -2.6247 5.6848 6.3477
|
|
|
|
k = 0.3750 0.6495 0.1392 ( 655 PWs) bands (ev):
|
|
|
|
-6.2650 -6.2205 -5.3813 -5.3621 -2.7010 -2.6573 5.9456 6.2377
|
|
|
|
k = 0.3750-0.2165 0.0464 ( 654 PWs) bands (ev):
|
|
|
|
-9.3034 -9.0529 -3.7070 -3.5524 0.9370 0.9926 2.4413 4.0276
|
|
|
|
k = 0.3750-0.2165 0.1392 ( 648 PWs) bands (ev):
|
|
|
|
-9.2327 -9.1290 -3.6629 -3.5989 0.9533 0.9763 2.8634 3.5151
|
|
|
|
highest occupied level (ev): 6.3477
|
|
|
|
! total energy = -45.79032297 Ry
|
|
Harris-Foulkes estimate = -45.79032297 Ry
|
|
estimated scf accuracy < 8.6E-14 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -10.15597559 Ry
|
|
hartree contribution = 13.12813580 Ry
|
|
xc contribution = -14.30713643 Ry
|
|
ewald contribution = -34.45534676 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= 18.29
|
|
0.00018837 -0.00000000 0.00000000 27.71 -0.00 0.00
|
|
-0.00000000 0.00018837 0.00000000 -0.00 27.71 0.00
|
|
0.00000000 0.00000000 -0.00000381 0.00 0.00 -0.56
|
|
|
|
|
|
Writing output data file graphite.save
|
|
|
|
init_run : 1.46s CPU 1.46s WALL ( 2 calls)
|
|
electrons : 25.97s CPU 26.31s WALL ( 8 calls)
|
|
update_pot : 3.72s CPU 3.73s WALL ( 6 calls)
|
|
forces : 1.70s CPU 1.70s WALL ( 8 calls)
|
|
stress : 5.24s CPU 5.25s WALL ( 8 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.30s CPU 0.30s WALL ( 2 calls)
|
|
potinit : 0.42s CPU 0.42s WALL ( 2 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 13.38s CPU 13.48s WALL ( 65 calls)
|
|
sum_band : 3.39s CPU 3.41s WALL ( 65 calls)
|
|
v_of_rho : 9.39s CPU 9.43s WALL ( 70 calls)
|
|
newd : 0.76s CPU 0.76s WALL ( 70 calls)
|
|
mix_rho : 0.11s CPU 0.12s WALL ( 65 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.29s CPU 0.39s WALL ( 1776 calls)
|
|
cegterg : 12.82s CPU 12.90s WALL ( 780 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.01s CPU 0.01s WALL ( 780 calls)
|
|
addusdens : 0.67s CPU 0.66s WALL ( 65 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 10.50s CPU 10.55s WALL ( 2667 calls)
|
|
s_psi : 0.67s CPU 0.67s WALL ( 2667 calls)
|
|
g_psi : 0.06s CPU 0.08s WALL ( 1863 calls)
|
|
cdiaghg : 0.38s CPU 0.41s WALL ( 2535 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 10.48s CPU 10.51s WALL ( 2667 calls)
|
|
h_psi:calbec : 0.82s CPU 0.82s WALL ( 2667 calls)
|
|
vloc_psi : 8.94s CPU 9.01s WALL ( 2667 calls)
|
|
add_vuspsi : 0.72s CPU 0.67s WALL ( 2667 calls)
|
|
|
|
General routines
|
|
calbec : 1.33s CPU 1.29s WALL ( 3927 calls)
|
|
fft : 3.21s CPU 3.15s WALL ( 5022 calls)
|
|
ffts : 0.04s CPU 0.05s WALL ( 135 calls)
|
|
fftw : 9.57s CPU 9.60s WALL ( 42026 calls)
|
|
interpolate : 0.13s CPU 0.15s WALL ( 135 calls)
|
|
|
|
|
|
PWSCF : 39.09s CPU 39.65s WALL
|
|
|
|
|
|
This run was terminated on: 10:21: 2 12Jul2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|