mirror of https://gitlab.com/QEF/q-e.git
2015 lines
75 KiB
Plaintext
2015 lines
75 KiB
Plaintext
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Program PWSCF v.4.3a starts on 2Feb2011 at 16: 4:15
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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/wiki/index.php/Citing_Quantum-ESPRESSO
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Parallel version (MPI), running on 4 processors
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R & G space division: proc/pool = 4
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EXPERIMENTAL VERSION WITH EXACT EXCHANGE
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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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Waiting for input...
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XC functional enforced from input :
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Exchange-correlation = VDW-DF (1449)
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EXX-fraction = 0.00
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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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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Stick Mesh
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----------
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nst = 265, nstw = 61, nsts = 187
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n.st n.stw n.sts n.g n.gw n.gs
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min 64 15 46 2392 275 1299
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max 67 16 47 2397 278 1307
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265 61 187 9583 1107 5211
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bravais-lattice index = 4
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lattice parameter (a_0) = 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 (1449)
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EXX-fraction = 0.00
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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 a_0)
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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/a_0)
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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 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: 817ad53ab2170a1e8f804b1752af3b34
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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)
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Cartesian axes
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site n. atom positions (a_0 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/a_0
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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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G cutoff = 98.2127 ( 9583 G-vectors) FFT grid: ( 20, 20, 60)
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G cutoff = 65.4751 ( 5211 G-vectors) smooth grid: ( 18, 18, 45)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.02 Mb ( 163, 8)
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NL pseudopotentials 0.08 Mb ( 163, 32)
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Each V/rho on FFT grid 0.09 Mb ( 6000)
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Each G-vector array 0.02 Mb ( 2397)
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G-vector shells 0.02 Mb ( 2397)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.08 Mb ( 163, 32)
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Each subspace H/S matrix 0.02 Mb ( 32, 32)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 32, 8)
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Arrays for rho mixing 0.73 Mb ( 6000, 8)
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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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Carrying out vdW-DF run using the following parameters:
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Nqs = 20 Nr_points = 1024 r_max = 100.000
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q_mesh = 0.00001000
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0.04494208
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0.09755937
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0.15916263
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0.23128650
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0.31572767
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0.41458969
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0.53033537
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0.66584808
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0.82450364
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1.01025438
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1.22772762
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1.48234092
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1.78043706
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2.12944203
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2.53805004
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3.01644009
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3.57652955
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4.23227104
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5.00000000
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Gradients computed in Reciprocal space
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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 0.49 secs
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per-process dynamical memory: 25.2 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 0.73 secs
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total energy = -45.81473656 Ry
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Harris-Foulkes estimate = -46.06090438 Ry
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estimated scf accuracy < 0.43944013 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 = 2.75E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 0.96 secs
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total energy = -45.88019914 Ry
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Harris-Foulkes estimate = -45.87894594 Ry
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estimated scf accuracy < 0.00557291 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 = 3.48E-05, avg # of iterations = 2.2
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total cpu time spent up to now is 1.18 secs
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total energy = -45.88102271 Ry
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Harris-Foulkes estimate = -45.88082389 Ry
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estimated scf accuracy < 0.00041601 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 = 1.9
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total cpu time spent up to now is 1.38 secs
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total energy = -45.88107381 Ry
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Harris-Foulkes estimate = -45.88107139 Ry
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estimated scf accuracy < 0.00000299 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 = 1.87E-08, avg # of iterations = 3.5
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total cpu time spent up to now is 1.65 secs
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total energy = -45.88107685 Ry
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Harris-Foulkes estimate = -45.88107680 Ry
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estimated scf accuracy < 0.00000017 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 = 1.08E-09, avg # of iterations = 3.2
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total cpu time spent up to now is 1.91 secs
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total energy = -45.88107688 Ry
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Harris-Foulkes estimate = -45.88107692 Ry
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estimated scf accuracy < 0.00000008 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 = 5.00E-10, avg # of iterations = 2.6
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total cpu time spent up to now is 2.14 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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-11.5264 -11.2692 -0.0598 0.6943 0.7336 1.6561 1.7746 1.8020
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k = 0.1250 0.2165 0.1375 ( 654 PWs) bands (ev):
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-11.4541 -11.3476 0.3857 0.7057 0.7230 1.0882 1.7820 1.7933
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k = 0.1250 0.5052 0.0458 ( 662 PWs) bands (ev):
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-8.0012 -7.8097 -5.0824 -4.9391 -0.5106 -0.4386 3.9428 5.0425
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k = 0.1250 0.5052 0.1375 ( 662 PWs) bands (ev):
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-7.9466 -7.8673 -5.0417 -4.9823 -0.4898 -0.4600 4.2594 4.7178
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k = 0.1250-0.3608 0.0458 ( 661 PWs) bands (ev):
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-10.0764 -9.8438 -2.0915 -1.9926 0.2592 0.3191 1.6680 3.2327
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k = 0.1250-0.3608 0.1375 ( 657 PWs) bands (ev):
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-10.0106 -9.9143 -2.0629 -2.0219 0.2763 0.3012 2.0797 2.7209
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k = 0.1250-0.0722 0.0458 ( 639 PWs) bands (ev):
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-12.2634 -11.9936 -0.9538 0.8227 2.4753 2.5180 3.1443 3.1754
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k = 0.1250-0.0722 0.1375 ( 635 PWs) bands (ev):
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-12.1876 -12.0760 -0.4938 0.2319 2.4877 2.5054 3.1534 3.1663
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k = 0.3750 0.6495 0.0458 ( 647 PWs) bands (ev):
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-6.3966 -6.3032 -5.4650 -5.4278 -2.7781 -2.6882 5.6601 6.2663
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k = 0.3750 0.6495 0.1375 ( 662 PWs) bands (ev):
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-6.3661 -6.3271 -5.4594 -5.4436 -2.7532 -2.7160 5.8918 6.1558
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k = 0.3750-0.2165 0.0458 ( 658 PWs) bands (ev):
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-9.3653 -9.1451 -3.7809 -3.6460 0.8438 0.8919 2.4638 3.8973
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k = 0.3750-0.2165 0.1375 ( 656 PWs) bands (ev):
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-9.3029 -9.2118 -3.7423 -3.6864 0.8578 0.8777 2.8479 3.4375
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! total energy = -45.88107689 Ry
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Harris-Foulkes estimate = -45.88107690 Ry
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estimated scf accuracy < 9.0E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -11.17967884 Ry
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hartree contribution = 13.63787800 Ry
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xc contribution = -14.43014210 Ry
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ewald contribution = -33.90913395 Ry
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- averaged Fock potential = 0.00000000 Ry
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+ Fock energy = 0.00000000 Ry
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convergence has been achieved in 7 iterations
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Forces acting on atoms (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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entering subroutine stress ...
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VDW GRADIENT stress
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0.00001734 0.00000000 0.00000000
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0.00000000 0.00001734 0.00000000
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0.00000000 0.00000000 0.00001734
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VDW KERNEL stress
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-0.00006649 0.00000000 0.00000000
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0.00000000 -0.00006649 0.00000000
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0.00000000 0.00000000 -0.00054437
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VDW ALL stress
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0.00004915 0.00000000 0.00000000
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0.00000000 0.00004915 0.00000000
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0.00000000 0.00000000 0.00052703
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total stress (Ry/bohr**3) (kbar) P= 34.82
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0.00028282 0.00000000 0.00000000 41.60 0.00 0.00
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0.00000000 0.00028282 0.00000000 0.00 41.60 0.00
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0.00000000 0.00000000 0.00014440 0.00 0.00 21.24
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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 = -45.8810768948 Ry
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new trust radius = 0.0107785035 bohr
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new conv_thr = 0.0000000100 Ry
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new unit-cell volume = 236.85382 a.u.^3 ( 35.09811 Ang^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 2.735692831
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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 1.367846416
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C 0.500000000 0.288675135 1.367846416
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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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NEW k-points:
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k( 1) = ( 0.1250000 0.2165064 0.0456923), wk = 0.1250000
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k( 2) = ( 0.1250000 0.2165064 0.1370768), wk = 0.1250000
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k( 3) = ( 0.1250000 0.5051815 0.0456923), wk = 0.2500000
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k( 4) = ( 0.1250000 0.5051815 0.1370768), wk = 0.2500000
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k( 5) = ( 0.1250000 -0.3608439 0.0456923), wk = 0.2500000
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k( 6) = ( 0.1250000 -0.3608439 0.1370768), wk = 0.2500000
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k( 7) = ( 0.1250000 -0.0721688 0.0456923), wk = 0.1250000
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k( 8) = ( 0.1250000 -0.0721688 0.1370768), wk = 0.1250000
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k( 9) = ( 0.3750000 0.6495191 0.0456923), wk = 0.1250000
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k( 10) = ( 0.3750000 0.6495191 0.1370768), wk = 0.1250000
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k( 11) = ( 0.3750000 -0.2165064 0.0456923), wk = 0.1250000
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k( 12) = ( 0.3750000 -0.2165064 0.1370768), wk = 0.1250000
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extrapolated charge 16.05435, renormalised to 16.00000
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total cpu time spent up to now is 3.01 secs
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per-process dynamical memory: 27.2 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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total cpu time spent up to now is 3.25 secs
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total energy = -45.88106888 Ry
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Harris-Foulkes estimate = -45.85099422 Ry
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estimated scf accuracy < 0.00004756 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 = 2.97E-07, avg # of iterations = 3.2
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total cpu time spent up to now is 3.52 secs
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total energy = -45.88119494 Ry
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Harris-Foulkes estimate = -45.88122128 Ry
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estimated scf accuracy < 0.00007042 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 = 2.97E-07, avg # of iterations = 1.9
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total cpu time spent up to now is 3.72 secs
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total energy = -45.88118413 Ry
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Harris-Foulkes estimate = -45.88119754 Ry
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estimated scf accuracy < 0.00001985 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 = 1.24E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 3.96 secs
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total energy = -45.88118817 Ry
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Harris-Foulkes estimate = -45.88118867 Ry
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estimated scf accuracy < 0.00000078 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 = 4.90E-09, avg # of iterations = 2.4
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total cpu time spent up to now is 4.19 secs
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End of self-consistent calculation
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k = 0.1250 0.2165 0.0457 ( 646 PWs) bands (ev):
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-11.5620 -11.3114 -0.0860 0.6557 0.6938 1.6012 1.7357 1.7622
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k = 0.1250 0.2165 0.1371 ( 654 PWs) bands (ev):
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-11.4914 -11.3878 0.3524 0.6667 0.6835 1.0433 1.7429 1.7539
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k = 0.1250 0.5052 0.0457 ( 662 PWs) bands (ev):
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-8.0376 -7.8512 -5.1195 -4.9801 -0.5487 -0.4789 3.9141 4.9948
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k = 0.1250 0.5052 0.1371 ( 662 PWs) bands (ev):
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-7.9844 -7.9073 -5.0799 -5.0222 -0.5286 -0.4997 4.2250 4.6754
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k = 0.1250-0.3608 0.0457 ( 661 PWs) bands (ev):
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-10.1122 -9.8858 -2.1292 -2.0332 0.2209 0.2789 1.6412 3.1793
|
|
|
|
k = 0.1250-0.3608 0.1371 ( 657 PWs) bands (ev):
|
|
|
|
-10.0482 -9.9544 -2.1014 -2.0617 0.2375 0.2615 2.0462 2.6766
|
|
|
|
k = 0.1250-0.0722 0.0457 ( 639 PWs) bands (ev):
|
|
|
|
-12.2988 -12.0360 -0.9798 0.7671 2.4366 2.4780 3.1055 3.1355
|
|
|
|
k = 0.1250-0.0722 0.1371 ( 635 PWs) bands (ev):
|
|
|
|
-12.2249 -12.1162 -0.5270 0.1867 2.4487 2.4658 3.1143 3.1267
|
|
|
|
k = 0.3750 0.6495 0.0457 ( 647 PWs) bands (ev):
|
|
|
|
-6.4341 -6.3432 -5.5038 -5.4676 -2.8160 -2.7287 5.6299 6.2254
|
|
|
|
k = 0.3750 0.6495 0.1371 ( 662 PWs) bands (ev):
|
|
|
|
-6.4045 -6.3666 -5.4982 -5.4829 -2.7918 -2.7556 5.8565 6.1154
|
|
|
|
k = 0.3750-0.2165 0.0457 ( 658 PWs) bands (ev):
|
|
|
|
-9.4013 -9.1870 -3.8181 -3.6870 0.8053 0.8518 2.4364 3.8454
|
|
|
|
k = 0.3750-0.2165 0.1371 ( 656 PWs) bands (ev):
|
|
|
|
-9.3406 -9.2518 -3.7805 -3.7263 0.8189 0.8381 2.8142 3.3937
|
|
|
|
! total energy = -45.88118833 Ry
|
|
Harris-Foulkes estimate = -45.88118833 Ry
|
|
estimated scf accuracy < 2.4E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -11.44475812 Ry
|
|
hartree contribution = 13.74716008 Ry
|
|
xc contribution = -14.42947789 Ry
|
|
ewald contribution = -33.75411240 Ry
|
|
- averaged Fock potential = 0.00000000 Ry
|
|
+ Fock energy = 0.00000000 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (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
|
|
|
|
|
|
entering subroutine stress ...
|
|
|
|
VDW GRADIENT stress
|
|
0.00001735 0.00000000 0.00000000
|
|
0.00000000 0.00001735 0.00000000
|
|
0.00000000 0.00000000 0.00001739
|
|
|
|
VDW KERNEL stress
|
|
-0.00006626 0.00000000 0.00000000
|
|
0.00000000 -0.00006626 0.00000000
|
|
0.00000000 0.00000000 -0.00054474
|
|
|
|
VDW ALL stress
|
|
0.00004891 0.00000000 0.00000000
|
|
0.00000000 0.00004891 0.00000000
|
|
0.00000000 0.00000000 0.00052736
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 34.24
|
|
0.00028282 0.00000000 0.00000000 41.60 0.00 0.00
|
|
0.00000000 0.00028282 0.00000000 0.00 41.60 0.00
|
|
0.00000000 0.00000000 0.00013273 0.00 0.00 19.53
|
|
|
|
|
|
number of scf cycles = 2
|
|
number of bfgs steps = 1
|
|
|
|
enthalpy old = -45.8810768948 Ry
|
|
enthalpy new = -45.8811883311 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0161128353 bohr
|
|
new conv_thr = 0.0000000010 Ry
|
|
|
|
new unit-cell volume = 238.06067 a.u.^3 ( 35.27695 Ang^3 )
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.749632078
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
C 0.000000000 0.000000000 0.000000000
|
|
C 0.000000000 0.577350269 0.000000000
|
|
C 0.000000000 0.000000000 1.374816039
|
|
C 0.500000000 0.288675135 1.374816039
|
|
|
|
|
|
|
|
Writing output data file graphite.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
NEW k-points:
|
|
k( 1) = ( 0.1250000 0.2165064 0.0454606), wk = 0.1250000
|
|
k( 2) = ( 0.1250000 0.2165064 0.1363819), wk = 0.1250000
|
|
k( 3) = ( 0.1250000 0.5051815 0.0454606), wk = 0.2500000
|
|
k( 4) = ( 0.1250000 0.5051815 0.1363819), wk = 0.2500000
|
|
k( 5) = ( 0.1250000 -0.3608439 0.0454606), wk = 0.2500000
|
|
k( 6) = ( 0.1250000 -0.3608439 0.1363819), wk = 0.2500000
|
|
k( 7) = ( 0.1250000 -0.0721688 0.0454606), wk = 0.1250000
|
|
k( 8) = ( 0.1250000 -0.0721688 0.1363819), wk = 0.1250000
|
|
k( 9) = ( 0.3750000 0.6495191 0.0454606), wk = 0.1250000
|
|
k( 10) = ( 0.3750000 0.6495191 0.1363819), wk = 0.1250000
|
|
k( 11) = ( 0.3750000 -0.2165064 0.0454606), wk = 0.1250000
|
|
k( 12) = ( 0.3750000 -0.2165064 0.1363819), wk = 0.1250000
|
|
extrapolated charge 16.08111, renormalised to 16.00000
|
|
|
|
total cpu time spent up to now is 4.91 secs
|
|
|
|
per-process dynamical memory: 27.2 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.4
|
|
|
|
total cpu time spent up to now is 5.16 secs
|
|
|
|
total energy = -45.88106610 Ry
|
|
Harris-Foulkes estimate = -45.83457815 Ry
|
|
estimated scf accuracy < 0.00010843 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.78E-07, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 5.43 secs
|
|
|
|
total energy = -45.88135225 Ry
|
|
Harris-Foulkes estimate = -45.88141239 Ry
|
|
estimated scf accuracy < 0.00016059 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.78E-07, avg # of iterations = 1.9
|
|
|
|
total cpu time spent up to now is 5.64 secs
|
|
|
|
total energy = -45.88132775 Ry
|
|
Harris-Foulkes estimate = -45.88135825 Ry
|
|
estimated scf accuracy < 0.00004518 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.82E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 5.88 secs
|
|
|
|
total energy = -45.88133692 Ry
|
|
Harris-Foulkes estimate = -45.88133798 Ry
|
|
estimated scf accuracy < 0.00000166 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.04E-08, avg # of iterations = 2.4
|
|
|
|
total cpu time spent up to now is 6.12 secs
|
|
|
|
total energy = -45.88133726 Ry
|
|
Harris-Foulkes estimate = -45.88133726 Ry
|
|
estimated scf accuracy < 3.7E-09 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.31E-11, avg # of iterations = 3.3
|
|
|
|
total cpu time spent up to now is 6.39 secs
|
|
|
|
total energy = -45.88133726 Ry
|
|
Harris-Foulkes estimate = -45.88133727 Ry
|
|
estimated scf accuracy < 3.1E-09 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.91E-11, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 6.58 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0455 ( 646 PWs) bands (ev):
|
|
|
|
-11.6148 -11.3739 -0.1250 0.5986 0.6349 1.5200 1.6782 1.7034
|
|
|
|
k = 0.1250 0.2165 0.1364 ( 654 PWs) bands (ev):
|
|
|
|
-11.5468 -11.4472 0.3030 0.6090 0.6250 0.9767 1.6850 1.6955
|
|
|
|
k = 0.1250 0.5052 0.0455 ( 662 PWs) bands (ev):
|
|
|
|
-8.0915 -7.9127 -5.1744 -5.0408 -0.6052 -0.5386 3.8712 4.9242
|
|
|
|
k = 0.1250 0.5052 0.1364 ( 662 PWs) bands (ev):
|
|
|
|
-8.0404 -7.9664 -5.1364 -5.0811 -0.5860 -0.5583 4.1739 4.6125
|
|
|
|
k = 0.1250-0.3608 0.0455 ( 661 PWs) bands (ev):
|
|
|
|
-10.1654 -9.9479 -2.1851 -2.0932 0.1641 0.2195 1.6013 3.1003
|
|
|
|
k = 0.1250-0.3608 0.1364 ( 657 PWs) bands (ev):
|
|
|
|
-10.1038 -10.0138 -2.1585 -2.1204 0.1800 0.2029 1.9964 2.6110
|
|
|
|
k = 0.1250-0.0722 0.0455 ( 639 PWs) bands (ev):
|
|
|
|
-12.3513 -12.0986 -1.0184 0.6850 2.3794 2.4188 3.0480 3.0765
|
|
|
|
k = 0.1250-0.0722 0.1364 ( 635 PWs) bands (ev):
|
|
|
|
-12.2802 -12.1756 -0.5764 0.1198 2.3909 2.4073 3.0564 3.0682
|
|
|
|
k = 0.3750 0.6495 0.0455 ( 647 PWs) bands (ev):
|
|
|
|
-6.4896 -6.4025 -5.5613 -5.5265 -2.8721 -2.7884 5.5848 6.1649
|
|
|
|
k = 0.3750 0.6495 0.1364 ( 662 PWs) bands (ev):
|
|
|
|
-6.4614 -6.4250 -5.5557 -5.5410 -2.8488 -2.8141 5.8040 6.0556
|
|
|
|
k = 0.3750-0.2165 0.0455 ( 658 PWs) bands (ev):
|
|
|
|
-9.4548 -9.2489 -3.8732 -3.7476 0.7483 0.7925 2.3957 3.7687
|
|
|
|
k = 0.3750-0.2165 0.1364 ( 656 PWs) bands (ev):
|
|
|
|
-9.3963 -9.3111 -3.8372 -3.7852 0.7612 0.7795 2.7640 3.3289
|
|
|
|
! total energy = -45.88133726 Ry
|
|
Harris-Foulkes estimate = -45.88133726 Ry
|
|
estimated scf accuracy < 9.4E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -11.84280210 Ry
|
|
hartree contribution = 13.91153098 Ry
|
|
xc contribution = -14.42848181 Ry
|
|
ewald contribution = -33.52158433 Ry
|
|
- averaged Fock potential = 0.00000000 Ry
|
|
+ Fock energy = 0.00000000 Ry
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
Forces acting on atoms (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
|
|
|
|
|
|
entering subroutine stress ...
|
|
|
|
VDW GRADIENT stress
|
|
0.00001737 0.00000000 0.00000000
|
|
0.00000000 0.00001737 0.00000000
|
|
0.00000000 0.00000000 0.00001747
|
|
|
|
VDW KERNEL stress
|
|
-0.00006593 0.00000000 0.00000000
|
|
0.00000000 -0.00006593 0.00000000
|
|
0.00000000 0.00000000 -0.00054526
|
|
|
|
VDW ALL stress
|
|
0.00004856 0.00000000 0.00000000
|
|
0.00000000 0.00004856 0.00000000
|
|
0.00000000 0.00000000 0.00052779
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 33.34
|
|
0.00028254 0.00000000 0.00000000 41.56 0.00 0.00
|
|
0.00000000 0.00028254 0.00000000 0.00 41.56 0.00
|
|
0.00000000 0.00000000 0.00011476 0.00 0.00 16.88
|
|
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 2
|
|
|
|
enthalpy old = -45.8811883311 Ry
|
|
enthalpy new = -45.8813372639 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0240467270 bohr
|
|
new conv_thr = 0.0000000010 Ry
|
|
|
|
new unit-cell volume = 239.87094 a.u.^3 ( 35.54521 Ang^3 )
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.770540947
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
C 0.000000000 0.000000000 0.000000000
|
|
C 0.000000000 0.577350269 0.000000000
|
|
C 0.000000000 0.000000000 1.385270474
|
|
C 0.500000000 0.288675135 1.385270474
|
|
|
|
|
|
|
|
Writing output data file graphite.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
NEW k-points:
|
|
k( 1) = ( 0.1250000 0.2165064 0.0451175), wk = 0.1250000
|
|
k( 2) = ( 0.1250000 0.2165064 0.1353526), wk = 0.1250000
|
|
k( 3) = ( 0.1250000 0.5051815 0.0451175), wk = 0.2500000
|
|
k( 4) = ( 0.1250000 0.5051815 0.1353526), wk = 0.2500000
|
|
k( 5) = ( 0.1250000 -0.3608439 0.0451175), wk = 0.2500000
|
|
k( 6) = ( 0.1250000 -0.3608439 0.1353526), wk = 0.2500000
|
|
k( 7) = ( 0.1250000 -0.0721688 0.0451175), wk = 0.1250000
|
|
k( 8) = ( 0.1250000 -0.0721688 0.1353526), wk = 0.1250000
|
|
k( 9) = ( 0.3750000 0.6495191 0.0451175), wk = 0.1250000
|
|
k( 10) = ( 0.3750000 0.6495191 0.1353526), wk = 0.1250000
|
|
k( 11) = ( 0.3750000 -0.2165064 0.0451175), wk = 0.1250000
|
|
k( 12) = ( 0.3750000 -0.2165064 0.1353526), wk = 0.1250000
|
|
extrapolated charge 16.12075, renormalised to 16.00000
|
|
|
|
total cpu time spent up to now is 7.32 secs
|
|
|
|
per-process dynamical memory: 27.2 Mb
|
|
|
|
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 7.57 secs
|
|
|
|
total energy = -45.88090439 Ry
|
|
Harris-Foulkes estimate = -45.80810192 Ry
|
|
estimated scf accuracy < 0.00024658 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.54E-06, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 7.83 secs
|
|
|
|
total energy = -45.88155534 Ry
|
|
Harris-Foulkes estimate = -45.88169298 Ry
|
|
estimated scf accuracy < 0.00036722 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.54E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 8.03 secs
|
|
|
|
total energy = -45.88149963 Ry
|
|
Harris-Foulkes estimate = -45.88156920 Ry
|
|
estimated scf accuracy < 0.00010317 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.45E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 8.27 secs
|
|
|
|
total energy = -45.88152043 Ry
|
|
Harris-Foulkes estimate = -45.88152260 Ry
|
|
estimated scf accuracy < 0.00000336 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.10E-08, avg # of iterations = 2.4
|
|
|
|
total cpu time spent up to now is 8.52 secs
|
|
|
|
total energy = -45.88152120 Ry
|
|
Harris-Foulkes estimate = -45.88152119 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.29E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 8.74 secs
|
|
|
|
total energy = -45.88152118 Ry
|
|
Harris-Foulkes estimate = -45.88152120 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.29E-10, avg # of iterations = 2.6
|
|
|
|
total cpu time spent up to now is 8.98 secs
|
|
|
|
total energy = -45.88152119 Ry
|
|
Harris-Foulkes estimate = -45.88152119 Ry
|
|
estimated scf accuracy < 5.7E-09 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.57E-11, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 9.19 secs
|
|
|
|
total energy = -45.88152119 Ry
|
|
Harris-Foulkes estimate = -45.88152119 Ry
|
|
estimated scf accuracy < 3.9E-09 Ry
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.47E-11, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 9.42 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0451 ( 646 PWs) bands (ev):
|
|
|
|
-11.6932 -11.4661 -0.1831 0.5139 0.5477 1.4004 1.5929 1.6164
|
|
|
|
k = 0.1250 0.2165 0.1354 ( 654 PWs) bands (ev):
|
|
|
|
-11.6290 -11.5351 0.2297 0.5236 0.5385 0.8785 1.5993 1.6090
|
|
|
|
k = 0.1250 0.5052 0.0451 ( 662 PWs) bands (ev):
|
|
|
|
-8.1717 -8.0035 -5.2560 -5.1306 -0.6889 -0.6267 3.8074 4.8199
|
|
|
|
k = 0.1250 0.5052 0.1354 ( 662 PWs) bands (ev):
|
|
|
|
-8.1236 -8.0540 -5.2202 -5.1683 -0.6709 -0.6452 4.0980 4.5195
|
|
|
|
k = 0.1250-0.3608 0.0451 ( 661 PWs) bands (ev):
|
|
|
|
-10.2445 -10.0396 -2.2679 -2.1819 0.0800 0.1317 1.5418 2.9841
|
|
|
|
k = 0.1250-0.3608 0.1354 ( 657 PWs) bands (ev):
|
|
|
|
-10.1864 -10.1015 -2.2430 -2.2074 0.0948 0.1162 1.9226 2.5142
|
|
|
|
k = 0.1250-0.0722 0.0451 ( 639 PWs) bands (ev):
|
|
|
|
-12.4294 -12.1911 -1.0761 0.5642 2.2947 2.3314 2.9628 2.9893
|
|
|
|
k = 0.1250-0.0722 0.1354 ( 635 PWs) bands (ev):
|
|
|
|
-12.3622 -12.2636 -0.6497 0.0211 2.3054 2.3206 2.9706 2.9816
|
|
|
|
k = 0.3750 0.6495 0.0451 ( 647 PWs) bands (ev):
|
|
|
|
-6.5720 -6.4902 -5.6464 -5.6135 -2.9552 -2.8769 5.5176 6.0750
|
|
|
|
k = 0.3750 0.6495 0.1354 ( 662 PWs) bands (ev):
|
|
|
|
-6.5456 -6.5116 -5.6408 -5.6270 -2.9334 -2.9009 5.7260 5.9670
|
|
|
|
k = 0.3750-0.2165 0.0451 ( 658 PWs) bands (ev):
|
|
|
|
-9.5342 -9.3404 -3.9550 -3.8372 0.6638 0.7048 2.3350 3.6556
|
|
|
|
k = 0.3750-0.2165 0.1354 ( 656 PWs) bands (ev):
|
|
|
|
-9.4791 -9.3988 -3.9211 -3.8724 0.6757 0.6927 2.6897 3.2331
|
|
|
|
! total energy = -45.88152119 Ry
|
|
Harris-Foulkes estimate = -45.88152119 Ry
|
|
estimated scf accuracy < 3.2E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -12.44095516 Ry
|
|
hartree contribution = 14.15926495 Ry
|
|
xc contribution = -14.42702969 Ry
|
|
ewald contribution = -33.17280129 Ry
|
|
- averaged Fock potential = 0.00000000 Ry
|
|
+ Fock energy = 0.00000000 Ry
|
|
|
|
convergence has been achieved in 9 iterations
|
|
|
|
Forces acting on atoms (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
|
|
|
|
|
|
entering subroutine stress ...
|
|
|
|
VDW GRADIENT stress
|
|
0.00001739 0.00000000 0.00000000
|
|
0.00000000 0.00001739 0.00000000
|
|
0.00000000 0.00000000 0.00001758
|
|
|
|
VDW KERNEL stress
|
|
-0.00006543 0.00000000 0.00000000
|
|
0.00000000 -0.00006543 0.00000000
|
|
0.00000000 0.00000000 -0.00054595
|
|
|
|
VDW ALL stress
|
|
0.00004804 0.00000000 0.00000000
|
|
0.00000000 0.00004804 0.00000000
|
|
0.00000000 0.00000000 0.00052836
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 31.98
|
|
0.00028190 0.00000000 0.00000000 41.47 0.00 0.00
|
|
0.00000000 0.00028190 0.00000000 0.00 41.47 0.00
|
|
0.00000000 0.00000000 0.00008846 0.00 0.00 13.01
|
|
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 3
|
|
|
|
enthalpy old = -45.8813372639 Ry
|
|
enthalpy new = -45.8815211906 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0357978748 bohr
|
|
new conv_thr = 0.0000000010 Ry
|
|
|
|
new unit-cell volume = 242.58634 a.u.^3 ( 35.94759 Ang^3 )
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.801904252
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
C 0.000000000 0.000000000 0.000000000
|
|
C 0.000000000 0.577350269 0.000000000
|
|
C 0.000000000 0.000000000 1.400952126
|
|
C 0.500000000 0.288675135 1.400952126
|
|
|
|
|
|
|
|
Writing output data file graphite.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
NEW k-points:
|
|
k( 1) = ( 0.1250000 0.2165064 0.0446125), wk = 0.1250000
|
|
k( 2) = ( 0.1250000 0.2165064 0.1338375), wk = 0.1250000
|
|
k( 3) = ( 0.1250000 0.5051815 0.0446125), wk = 0.2500000
|
|
k( 4) = ( 0.1250000 0.5051815 0.1338375), wk = 0.2500000
|
|
k( 5) = ( 0.1250000 -0.3608439 0.0446125), wk = 0.2500000
|
|
k( 6) = ( 0.1250000 -0.3608439 0.1338375), wk = 0.2500000
|
|
k( 7) = ( 0.1250000 -0.0721688 0.0446125), wk = 0.1250000
|
|
k( 8) = ( 0.1250000 -0.0721688 0.1338375), wk = 0.1250000
|
|
k( 9) = ( 0.3750000 0.6495191 0.0446125), wk = 0.1250000
|
|
k( 10) = ( 0.3750000 0.6495191 0.1338375), wk = 0.1250000
|
|
k( 11) = ( 0.3750000 -0.2165064 0.0446125), wk = 0.1250000
|
|
k( 12) = ( 0.3750000 -0.2165064 0.1338375), wk = 0.1250000
|
|
extrapolated charge 16.17909, renormalised to 16.00000
|
|
|
|
total cpu time spent up to now is 10.19 secs
|
|
|
|
per-process dynamical memory: 27.2 Mb
|
|
|
|
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 10.47 secs
|
|
|
|
total energy = -45.88029976 Ry
|
|
Harris-Foulkes estimate = -45.76427883 Ry
|
|
estimated scf accuracy < 0.00056331 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.52E-06, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 10.73 secs
|
|
|
|
total energy = -45.88179155 Ry
|
|
Harris-Foulkes estimate = -45.88210958 Ry
|
|
estimated scf accuracy < 0.00084730 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.52E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 10.93 secs
|
|
|
|
total energy = -45.88166355 Ry
|
|
Harris-Foulkes estimate = -45.88182396 Ry
|
|
estimated scf accuracy < 0.00023801 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.49E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 11.18 secs
|
|
|
|
total energy = -45.88171144 Ry
|
|
Harris-Foulkes estimate = -45.88171562 Ry
|
|
estimated scf accuracy < 0.00000674 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.21E-08, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 11.43 secs
|
|
|
|
total energy = -45.88171288 Ry
|
|
Harris-Foulkes estimate = -45.88171289 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.33E-10, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 11.65 secs
|
|
|
|
total energy = -45.88171289 Ry
|
|
Harris-Foulkes estimate = -45.88171289 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.91E-10, avg # of iterations = 2.8
|
|
|
|
total cpu time spent up to now is 11.92 secs
|
|
|
|
total energy = -45.88171289 Ry
|
|
Harris-Foulkes estimate = -45.88171290 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.07E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 12.12 secs
|
|
|
|
total energy = -45.88171289 Ry
|
|
Harris-Foulkes estimate = -45.88171289 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.87E-11, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 12.33 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0446 ( 646 PWs) bands (ev):
|
|
|
|
-11.8095 -11.6017 -0.2697 0.3888 0.4192 1.2259 1.4670 1.4881
|
|
|
|
k = 0.1250 0.2165 0.1338 ( 654 PWs) bands (ev):
|
|
|
|
-11.7506 -11.6646 0.1213 0.3975 0.4109 0.7345 1.4728 1.4815
|
|
|
|
k = 0.1250 0.5052 0.0446 ( 662 PWs) bands (ev):
|
|
|
|
-8.2904 -8.1370 -5.3767 -5.2627 -0.8126 -0.7566 3.7123 4.6668
|
|
|
|
k = 0.1250 0.5052 0.1338 ( 662 PWs) bands (ev):
|
|
|
|
-8.2465 -8.1830 -5.3441 -5.2969 -0.7965 -0.7732 3.9858 4.3828
|
|
|
|
k = 0.1250-0.3608 0.0446 ( 661 PWs) bands (ev):
|
|
|
|
-10.3617 -10.1744 -2.3905 -2.3126 -0.0443 0.0022 1.4532 2.8142
|
|
|
|
k = 0.1250-0.3608 0.1338 ( 657 PWs) bands (ev):
|
|
|
|
-10.3084 -10.2309 -2.3679 -2.3356 -0.0310 -0.0117 1.8134 2.3720
|
|
|
|
k = 0.1250-0.0722 0.0446 ( 639 PWs) bands (ev):
|
|
|
|
-12.5453 -12.3271 -1.1619 0.3879 2.1695 2.2024 2.8370 2.8606
|
|
|
|
k = 0.1250-0.0722 0.1338 ( 635 PWs) bands (ev):
|
|
|
|
-12.4835 -12.3932 -0.7580 -0.1236 2.1791 2.1927 2.8440 2.8538
|
|
|
|
k = 0.3750 0.6495 0.0446 ( 647 PWs) bands (ev):
|
|
|
|
-6.6939 -6.6196 -5.7720 -5.7419 -3.0781 -3.0071 5.4174 5.9421
|
|
|
|
k = 0.3750 0.6495 0.1338 ( 662 PWs) bands (ev):
|
|
|
|
-6.6702 -6.6392 -5.7665 -5.7539 -3.0582 -3.0288 5.6108 5.8366
|
|
|
|
k = 0.3750-0.2165 0.0446 ( 658 PWs) bands (ev):
|
|
|
|
-9.6518 -9.4749 -4.0760 -3.9691 0.5389 0.5756 2.2446 3.4903
|
|
|
|
k = 0.3750-0.2165 0.1338 ( 656 PWs) bands (ev):
|
|
|
|
-9.6014 -9.5281 -4.0452 -4.0010 0.5496 0.5648 2.5797 3.0925
|
|
|
|
! total energy = -45.88171289 Ry
|
|
Harris-Foulkes estimate = -45.88171289 Ry
|
|
estimated scf accuracy < 1.9E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -13.34082228 Ry
|
|
hartree contribution = 14.53377199 Ry
|
|
xc contribution = -14.42501700 Ry
|
|
ewald contribution = -32.64964560 Ry
|
|
- averaged Fock potential = 0.00000000 Ry
|
|
+ Fock energy = 0.00000000 Ry
|
|
|
|
convergence has been achieved in 9 iterations
|
|
|
|
Forces acting on atoms (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
|
|
|
|
|
|
entering subroutine stress ...
|
|
|
|
VDW GRADIENT stress
|
|
0.00001742 0.00000000 0.00000000
|
|
0.00000000 0.00001742 0.00000000
|
|
0.00000000 0.00000000 0.00001776
|
|
|
|
VDW KERNEL stress
|
|
-0.00006470 0.00000000 0.00000000
|
|
0.00000000 -0.00006470 0.00000000
|
|
0.00000000 0.00000000 -0.00054679
|
|
|
|
VDW ALL stress
|
|
0.00004728 0.00000000 0.00000000
|
|
0.00000000 0.00004728 0.00000000
|
|
0.00000000 0.00000000 0.00052903
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 30.11
|
|
0.00028065 0.00000000 0.00000000 41.28 0.00 0.00
|
|
0.00000000 0.00028065 0.00000000 0.00 41.28 0.00
|
|
0.00000000 0.00000000 0.00005283 0.00 0.00 7.77
|
|
|
|
|
|
number of scf cycles = 5
|
|
number of bfgs steps = 4
|
|
|
|
enthalpy old = -45.8815211906 Ry
|
|
enthalpy new = -45.8817128919 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0524851391 bohr
|
|
new conv_thr = 0.0000000010 Ry
|
|
|
|
new unit-cell volume = 246.61261 a.u.^3 ( 36.54422 Ang^3 )
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.848408181
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
C 0.000000000 0.000000000 0.000000000
|
|
C 0.000000000 0.577350269 0.000000000
|
|
C 0.000000000 0.000000000 1.424204090
|
|
C 0.500000000 0.288675135 1.424204090
|
|
|
|
|
|
|
|
Writing output data file graphite.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
NEW k-points:
|
|
k( 1) = ( 0.1250000 0.2165064 0.0438842), wk = 0.1250000
|
|
k( 2) = ( 0.1250000 0.2165064 0.1316525), wk = 0.1250000
|
|
k( 3) = ( 0.1250000 0.5051815 0.0438842), wk = 0.2500000
|
|
k( 4) = ( 0.1250000 0.5051815 0.1316525), wk = 0.2500000
|
|
k( 5) = ( 0.1250000 -0.3608439 0.0438842), wk = 0.2500000
|
|
k( 6) = ( 0.1250000 -0.3608439 0.1316525), wk = 0.2500000
|
|
k( 7) = ( 0.1250000 -0.0721688 0.0438842), wk = 0.1250000
|
|
k( 8) = ( 0.1250000 -0.0721688 0.1316525), wk = 0.1250000
|
|
k( 9) = ( 0.3750000 0.6495191 0.0438842), wk = 0.1250000
|
|
k( 10) = ( 0.3750000 0.6495191 0.1316525), wk = 0.1250000
|
|
k( 11) = ( 0.3750000 -0.2165064 0.0438842), wk = 0.1250000
|
|
k( 12) = ( 0.3750000 -0.2165064 0.1316525), wk = 0.1250000
|
|
extrapolated charge 16.26122, renormalised to 16.00000
|
|
|
|
total cpu time spent up to now is 13.16 secs
|
|
|
|
per-process dynamical memory: 27.2 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 13.45 secs
|
|
|
|
total energy = -45.87865933 Ry
|
|
Harris-Foulkes estimate = -45.69188433 Ry
|
|
estimated scf accuracy < 0.00126113 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.88E-06, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 13.70 secs
|
|
|
|
total energy = -45.88200215 Ry
|
|
Harris-Foulkes estimate = -45.88272256 Ry
|
|
estimated scf accuracy < 0.00191335 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.88E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 13.91 secs
|
|
|
|
total energy = -45.88171356 Ry
|
|
Harris-Foulkes estimate = -45.88207548 Ry
|
|
estimated scf accuracy < 0.00053733 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.36E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 14.14 secs
|
|
|
|
total energy = -45.88182092 Ry
|
|
Harris-Foulkes estimate = -45.88182880 Ry
|
|
estimated scf accuracy < 0.00001244 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.77E-08, avg # of iterations = 2.6
|
|
|
|
total cpu time spent up to now is 14.39 secs
|
|
|
|
total energy = -45.88182395 Ry
|
|
Harris-Foulkes estimate = -45.88182394 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.55E-10, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 14.62 secs
|
|
|
|
total energy = -45.88182394 Ry
|
|
Harris-Foulkes estimate = -45.88182396 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.29E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 14.86 secs
|
|
|
|
total energy = -45.88182394 Ry
|
|
Harris-Foulkes estimate = -45.88182396 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.53E-10, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 15.09 secs
|
|
|
|
total energy = -45.88182394 Ry
|
|
Harris-Foulkes estimate = -45.88182394 Ry
|
|
estimated scf accuracy < 3.8E-09 Ry
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.40E-11, avg # of iterations = 2.9
|
|
|
|
total cpu time spent up to now is 15.34 secs
|
|
|
|
total energy = -45.88182394 Ry
|
|
Harris-Foulkes estimate = -45.88182394 Ry
|
|
estimated scf accuracy < 1.0E-09 Ry
|
|
|
|
iteration # 10 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.28E-12, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 15.52 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0439 ( 646 PWs) bands (ev):
|
|
|
|
-11.9782 -11.7961 -0.3964 0.2083 0.2343 0.9776 1.2855 1.3035
|
|
|
|
k = 0.1250 0.2165 0.1317 ( 654 PWs) bands (ev):
|
|
|
|
-11.9264 -11.8510 -0.0356 0.2157 0.2271 0.5282 1.2905 1.2979
|
|
|
|
k = 0.1250 0.5052 0.0439 ( 662 PWs) bands (ev):
|
|
|
|
-8.4624 -8.3287 -5.5513 -5.4523 -0.9913 -0.9433 3.5735 4.4476
|
|
|
|
k = 0.1250 0.5052 0.1317 ( 662 PWs) bands (ev):
|
|
|
|
-8.4240 -8.3687 -5.5229 -5.4819 -0.9775 -0.9575 3.8234 4.1867
|
|
|
|
k = 0.1250-0.3608 0.0439 ( 661 PWs) bands (ev):
|
|
|
|
-10.5316 -10.3678 -2.5676 -2.5004 -0.2238 -0.1839 1.3237 2.5723
|
|
|
|
k = 0.1250-0.3608 0.1317 ( 657 PWs) bands (ev):
|
|
|
|
-10.4849 -10.4171 -2.5480 -2.5202 -0.2123 -0.1958 1.6554 2.1683
|
|
|
|
k = 0.1250-0.0722 0.0439 ( 639 PWs) bands (ev):
|
|
|
|
-12.7134 -12.5219 -1.2876 0.1372 1.9889 2.0169 2.6557 2.6756
|
|
|
|
k = 0.1250-0.0722 0.1317 ( 635 PWs) bands (ev):
|
|
|
|
-12.6590 -12.5798 -0.9148 -0.3308 1.9970 2.0087 2.6616 2.6699
|
|
|
|
k = 0.3750 0.6495 0.0439 ( 647 PWs) bands (ev):
|
|
|
|
-6.8703 -6.8057 -5.9529 -5.9265 -3.2556 -3.1942 5.2709 5.7500
|
|
|
|
k = 0.3750 0.6495 0.1317 ( 662 PWs) bands (ev):
|
|
|
|
-6.8499 -6.8230 -5.9477 -5.9367 -3.2384 -3.2129 5.4438 5.6489
|
|
|
|
k = 0.3750-0.2165 0.0439 ( 658 PWs) bands (ev):
|
|
|
|
-9.8224 -9.6678 -4.2511 -4.1585 0.3587 0.3898 2.1124 3.2546
|
|
|
|
k = 0.3750-0.2165 0.1317 ( 656 PWs) bands (ev):
|
|
|
|
-9.7782 -9.7141 -4.2244 -4.1861 0.3678 0.3806 2.4205 2.8909
|
|
|
|
! total energy = -45.88182394 Ry
|
|
Harris-Foulkes estimate = -45.88182394 Ry
|
|
estimated scf accuracy < 4.4E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -14.68036820 Ry
|
|
hartree contribution = 15.09476824 Ry
|
|
xc contribution = -14.42225024 Ry
|
|
ewald contribution = -31.87397374 Ry
|
|
- averaged Fock potential = 0.00000000 Ry
|
|
+ Fock energy = 0.00000000 Ry
|
|
|
|
convergence has been achieved in 10 iterations
|
|
|
|
Forces acting on atoms (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
|
|
|
|
|
|
entering subroutine stress ...
|
|
|
|
VDW GRADIENT stress
|
|
0.00001745 0.00000000 0.00000000
|
|
0.00000000 0.00001745 0.00000000
|
|
0.00000000 0.00000000 0.00001803
|
|
|
|
VDW KERNEL stress
|
|
-0.00006364 0.00000000 0.00000000
|
|
0.00000000 -0.00006364 0.00000000
|
|
0.00000000 0.00000000 -0.00054765
|
|
|
|
VDW ALL stress
|
|
0.00004619 0.00000000 0.00000000
|
|
0.00000000 0.00004619 0.00000000
|
|
0.00000000 0.00000000 0.00052962
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 27.39
|
|
0.00027790 0.00000000 0.00000000 40.88 0.00 0.00
|
|
0.00000000 0.00027790 0.00000000 0.00 40.88 0.00
|
|
0.00000000 0.00000000 0.00000280 0.00 0.00 0.41
|
|
|
|
|
|
number of scf cycles = 6
|
|
number of bfgs steps = 5
|
|
|
|
enthalpy old = -45.8817128919 Ry
|
|
enthalpy new = -45.8818239426 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0028917254 bohr
|
|
new conv_thr = 0.0000000010 Ry
|
|
|
|
new unit-cell volume = 246.83813 a.u.^3 ( 36.57764 Ang^3 )
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.851012890
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
C 0.000000000 0.000000000 0.000000000
|
|
C 0.000000000 0.577350269 0.000000000
|
|
C 0.000000000 0.000000000 1.425506445
|
|
C 0.500000000 0.288675135 1.425506445
|
|
|
|
|
|
|
|
Writing output data file graphite.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
NEW k-points:
|
|
k( 1) = ( 0.1250000 0.2165064 0.0438441), wk = 0.1250000
|
|
k( 2) = ( 0.1250000 0.2165064 0.1315322), wk = 0.1250000
|
|
k( 3) = ( 0.1250000 0.5051815 0.0438441), wk = 0.2500000
|
|
k( 4) = ( 0.1250000 0.5051815 0.1315322), wk = 0.2500000
|
|
k( 5) = ( 0.1250000 -0.3608439 0.0438441), wk = 0.2500000
|
|
k( 6) = ( 0.1250000 -0.3608439 0.1315322), wk = 0.2500000
|
|
k( 7) = ( 0.1250000 -0.0721688 0.0438441), wk = 0.1250000
|
|
k( 8) = ( 0.1250000 -0.0721688 0.1315322), wk = 0.1250000
|
|
k( 9) = ( 0.3750000 0.6495191 0.0438441), wk = 0.1250000
|
|
k( 10) = ( 0.3750000 0.6495191 0.1315322), wk = 0.1250000
|
|
k( 11) = ( 0.3750000 -0.2165064 0.0438441), wk = 0.1250000
|
|
k( 12) = ( 0.3750000 -0.2165064 0.1315322), wk = 0.1250000
|
|
extrapolated charge 16.01462, renormalised to 16.00000
|
|
|
|
total cpu time spent up to now is 16.26 secs
|
|
|
|
per-process dynamical memory: 27.2 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 = 2.49E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 16.61 secs
|
|
|
|
total energy = -45.88181452 Ry
|
|
Harris-Foulkes estimate = -45.87118089 Ry
|
|
estimated scf accuracy < 0.00000403 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.52E-08, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 16.90 secs
|
|
|
|
total energy = -45.88182487 Ry
|
|
Harris-Foulkes estimate = -45.88182709 Ry
|
|
estimated scf accuracy < 0.00000585 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.52E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 17.10 secs
|
|
|
|
total energy = -45.88182401 Ry
|
|
Harris-Foulkes estimate = -45.88182510 Ry
|
|
estimated scf accuracy < 0.00000160 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 17.33 secs
|
|
|
|
total energy = -45.88182434 Ry
|
|
Harris-Foulkes estimate = -45.88182437 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.52E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 17.55 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0438 ( 646 PWs) bands (ev):
|
|
|
|
-11.9875 -11.8068 -0.4035 0.1983 0.2241 0.9641 1.2755 1.2934
|
|
|
|
k = 0.1250 0.2165 0.1315 ( 654 PWs) bands (ev):
|
|
|
|
-11.9361 -11.8613 -0.0442 0.2057 0.2170 0.5169 1.2805 1.2878
|
|
|
|
k = 0.1250 0.5052 0.0438 ( 662 PWs) bands (ev):
|
|
|
|
-8.4719 -8.3392 -5.5609 -5.4627 -1.0012 -0.9536 3.5658 4.4355
|
|
|
|
k = 0.1250 0.5052 0.1315 ( 662 PWs) bands (ev):
|
|
|
|
-8.4338 -8.3789 -5.5327 -5.4921 -0.9875 -0.9677 3.8145 4.1759
|
|
|
|
k = 0.1250-0.3608 0.0438 ( 661 PWs) bands (ev):
|
|
|
|
-10.5410 -10.3784 -2.5773 -2.5107 -0.2336 -0.1942 1.3165 2.5591
|
|
|
|
k = 0.1250-0.3608 0.1315 ( 657 PWs) bands (ev):
|
|
|
|
-10.4946 -10.4273 -2.5580 -2.5304 -0.2223 -0.2059 1.6467 2.1571
|
|
|
|
k = 0.1250-0.0722 0.0438 ( 639 PWs) bands (ev):
|
|
|
|
-12.7227 -12.5326 -1.2946 0.1235 1.9790 2.0067 2.6457 2.6654
|
|
|
|
k = 0.1250-0.0722 0.1315 ( 635 PWs) bands (ev):
|
|
|
|
-12.6687 -12.5900 -0.9234 -0.3421 1.9870 1.9985 2.6516 2.6598
|
|
|
|
k = 0.3750 0.6495 0.0438 ( 647 PWs) bands (ev):
|
|
|
|
-6.8800 -6.8159 -5.9629 -5.9367 -3.2654 -3.2045 5.2627 5.7394
|
|
|
|
k = 0.3750 0.6495 0.1315 ( 662 PWs) bands (ev):
|
|
|
|
-6.8598 -6.8332 -5.9577 -5.9468 -3.2483 -3.2230 5.4346 5.6386
|
|
|
|
k = 0.3750-0.2165 0.0438 ( 658 PWs) bands (ev):
|
|
|
|
-9.8318 -9.6783 -4.2608 -4.1689 0.3488 0.3796 2.1051 3.2417
|
|
|
|
k = 0.3750-0.2165 0.1315 ( 656 PWs) bands (ev):
|
|
|
|
-9.7879 -9.7244 -4.2342 -4.1963 0.3578 0.3705 2.4118 2.8799
|
|
|
|
! total energy = -45.88182435 Ry
|
|
Harris-Foulkes estimate = -45.88182435 Ry
|
|
estimated scf accuracy < 6.6E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -14.75557476 Ry
|
|
hartree contribution = 15.12638023 Ry
|
|
xc contribution = -14.42210068 Ry
|
|
ewald contribution = -31.83052914 Ry
|
|
- averaged Fock potential = 0.00000000 Ry
|
|
+ Fock energy = 0.00000000 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (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
|
|
|
|
|
|
entering subroutine stress ...
|
|
|
|
VDW GRADIENT stress
|
|
0.00001745 0.00000000 0.00000000
|
|
0.00000000 0.00001745 0.00000000
|
|
0.00000000 0.00000000 0.00001804
|
|
|
|
VDW KERNEL stress
|
|
-0.00006358 0.00000000 0.00000000
|
|
0.00000000 -0.00006358 0.00000000
|
|
0.00000000 0.00000000 -0.00054768
|
|
|
|
VDW ALL stress
|
|
0.00004613 0.00000000 0.00000000
|
|
0.00000000 0.00004613 0.00000000
|
|
0.00000000 0.00000000 0.00052964
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 27.24
|
|
0.00027770 0.00000000 0.00000000 40.85 0.00 0.00
|
|
0.00000000 0.00027770 0.00000000 0.00 40.85 0.00
|
|
0.00000000 0.00000000 0.00000003 0.00 0.00 0.00
|
|
|
|
Begin final coordinates
|
|
new unit-cell volume = 246.83813 a.u.^3 ( 36.57764 Ang^3 )
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.851012890
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
C 0.000000000 0.000000000 0.000000000
|
|
C 0.000000000 0.577350269 0.000000000
|
|
C 0.000000000 0.000000000 1.425506445
|
|
C 0.500000000 0.288675135 1.425506445
|
|
End final coordinates
|
|
|
|
|
|
|
|
A final scf calculation at the relaxed structure.
|
|
|
|
The G-vectors are recalculated.
|
|
|
|
Stick Mesh
|
|
----------
|
|
nst = 265, nstw = 61, nsts = 187
|
|
n.st n.stw n.sts n.g n.gw n.gs
|
|
min 65 15 46 2500 285 1368
|
|
max 67 16 47 2503 288 1379
|
|
265 61 187 10005 1143 5489
|
|
|
|
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (a_0) = 4.6412 a.u.
|
|
unit-cell volume = 246.8381 (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-09
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation = VDW-DF (1449)
|
|
EXX-fraction = 0.00
|
|
|
|
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 a_0)
|
|
a(1) = ( 1.000000 0.000000 0.000000 )
|
|
a(2) = ( -0.500000 0.866025 0.000000 )
|
|
a(3) = ( 0.000000 0.000000 2.851013 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
|
b(1) = ( 1.000000 0.577350 0.000000 )
|
|
b(2) = ( 0.000000 1.154701 0.000000 )
|
|
b(3) = ( 0.000000 0.000000 0.350753 )
|
|
|
|
|
|
PseudoPot. # 1 for C read from file 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: 817ad53ab2170a1e8f804b1752af3b34
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.00000 C ( 1.00)
|
|
|
|
24 Sym.Ops. (with inversion)
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (a_0 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 1.4255064 )
|
|
4 C tau( 4) = ( 0.5000000 0.2886751 1.4255064 )
|
|
|
|
number of k points= 12
|
|
cart. coord. in units 2pi/a_0
|
|
k( 1) = ( 0.1250000 0.2165064 0.0438441), wk = 0.1250000
|
|
k( 2) = ( 0.1250000 0.2165064 0.1315322), wk = 0.1250000
|
|
k( 3) = ( 0.1250000 0.5051815 0.0438441), wk = 0.2500000
|
|
k( 4) = ( 0.1250000 0.5051815 0.1315322), wk = 0.2500000
|
|
k( 5) = ( 0.1250000 -0.3608439 0.0438441), wk = 0.2500000
|
|
k( 6) = ( 0.1250000 -0.3608439 0.1315322), wk = 0.2500000
|
|
k( 7) = ( 0.1250000 -0.0721688 0.0438441), wk = 0.1250000
|
|
k( 8) = ( 0.1250000 -0.0721688 0.1315322), wk = 0.1250000
|
|
k( 9) = ( 0.3750000 0.6495191 0.0438441), wk = 0.1250000
|
|
k( 10) = ( 0.3750000 0.6495191 0.1315322), wk = 0.1250000
|
|
k( 11) = ( 0.3750000 -0.2165064 0.0438441), wk = 0.1250000
|
|
k( 12) = ( 0.3750000 -0.2165064 0.1315322), wk = 0.1250000
|
|
|
|
G cutoff = 98.2127 ( 10005 G-vectors) FFT grid: ( 20, 20, 60)
|
|
G cutoff = 65.4751 ( 5489 G-vectors) smooth grid: ( 18, 18, 45)
|
|
|
|
Largest allocated arrays est. size (Mb) dimensions
|
|
Kohn-Sham Wavefunctions 0.02 Mb ( 184, 8)
|
|
NL pseudopotentials 0.09 Mb ( 184, 32)
|
|
Each V/rho on FFT grid 0.09 Mb ( 6000)
|
|
Each G-vector array 0.02 Mb ( 2500)
|
|
G-vector shells 0.00 Mb ( 524)
|
|
Largest temporary arrays est. size (Mb) dimensions
|
|
Auxiliary wavefunctions 0.09 Mb ( 184, 32)
|
|
Each subspace H/S matrix 0.02 Mb ( 32, 32)
|
|
Each <psi_i|beta_j> matrix 0.00 Mb ( 32, 8)
|
|
Arrays for rho mixing 0.73 Mb ( 6000, 8)
|
|
|
|
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 graphite.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 18.48 secs
|
|
|
|
per-process dynamical memory: 27.2 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 5.9
|
|
|
|
total cpu time spent up to now is 18.86 secs
|
|
|
|
total energy = -45.81443797 Ry
|
|
Harris-Foulkes estimate = -46.06544304 Ry
|
|
estimated scf accuracy < 0.44605070 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.79E-03, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 19.08 secs
|
|
|
|
total energy = -45.88108357 Ry
|
|
Harris-Foulkes estimate = -45.87999763 Ry
|
|
estimated scf accuracy < 0.00571718 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.57E-05, avg # of iterations = 2.1
|
|
|
|
total cpu time spent up to now is 19.30 secs
|
|
|
|
total energy = -45.88198904 Ry
|
|
Harris-Foulkes estimate = -45.88179881 Ry
|
|
estimated scf accuracy < 0.00038579 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.41E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 19.50 secs
|
|
|
|
total energy = -45.88203505 Ry
|
|
Harris-Foulkes estimate = -45.88203214 Ry
|
|
estimated scf accuracy < 0.00000398 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.49E-08, avg # of iterations = 2.8
|
|
|
|
total cpu time spent up to now is 19.76 secs
|
|
|
|
total energy = -45.88203720 Ry
|
|
Harris-Foulkes estimate = -45.88203719 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.62E-10, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 20.01 secs
|
|
|
|
total energy = -45.88203724 Ry
|
|
Harris-Foulkes estimate = -45.88203727 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.76E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 20.25 secs
|
|
|
|
total energy = -45.88203725 Ry
|
|
Harris-Foulkes estimate = -45.88203725 Ry
|
|
estimated scf accuracy < 2.1E-09 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.32E-11, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 20.46 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0438 ( 676 PWs) bands (ev):
|
|
|
|
-11.9871 -11.8064 -0.4037 0.1986 0.2243 0.9637 1.2758 1.2935
|
|
|
|
k = 0.1250 0.2165 0.1315 ( 681 PWs) bands (ev):
|
|
|
|
-11.9357 -11.8609 -0.0447 0.2060 0.2173 0.5166 1.2807 1.2881
|
|
|
|
k = 0.1250 0.5052 0.0438 ( 688 PWs) bands (ev):
|
|
|
|
-8.4715 -8.3389 -5.5606 -5.4624 -1.0009 -0.9534 3.5654 4.4353
|
|
|
|
k = 0.1250 0.5052 0.1315 ( 693 PWs) bands (ev):
|
|
|
|
-8.4335 -8.3785 -5.5325 -5.4918 -0.9872 -0.9675 3.8142 4.1757
|
|
|
|
k = 0.1250-0.3608 0.0438 ( 689 PWs) bands (ev):
|
|
|
|
-10.5407 -10.3781 -2.5770 -2.5104 -0.2334 -0.1940 1.3162 2.5587
|
|
|
|
k = 0.1250-0.3608 0.1315 ( 687 PWs) bands (ev):
|
|
|
|
-10.4942 -10.4270 -2.5577 -2.5301 -0.2221 -0.2057 1.6464 2.1569
|
|
|
|
k = 0.1250-0.0722 0.0438 ( 670 PWs) bands (ev):
|
|
|
|
-12.7223 -12.5323 -1.2948 0.1231 1.9792 2.0069 2.6459 2.6657
|
|
|
|
k = 0.1250-0.0722 0.1315 ( 662 PWs) bands (ev):
|
|
|
|
-12.6683 -12.5896 -0.9236 -0.3426 1.9873 1.9988 2.6517 2.6599
|
|
|
|
k = 0.3750 0.6495 0.0438 ( 689 PWs) bands (ev):
|
|
|
|
-6.8797 -6.8156 -5.9626 -5.9364 -3.2652 -3.2043 5.2622 5.7391
|
|
|
|
k = 0.3750 0.6495 0.1315 ( 685 PWs) bands (ev):
|
|
|
|
-6.8594 -6.8328 -5.9574 -5.9464 -3.2480 -3.2228 5.4344 5.6384
|
|
|
|
k = 0.3750-0.2165 0.0438 ( 688 PWs) bands (ev):
|
|
|
|
-9.8314 -9.6780 -4.2605 -4.1686 0.3490 0.3798 2.1047 3.2413
|
|
|
|
k = 0.3750-0.2165 0.1315 ( 685 PWs) bands (ev):
|
|
|
|
-9.7876 -9.7240 -4.2340 -4.1959 0.3580 0.3707 2.4115 2.8797
|
|
|
|
! total energy = -45.88203725 Ry
|
|
Harris-Foulkes estimate = -45.88203725 Ry
|
|
estimated scf accuracy < 3.6E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -14.75624386 Ry
|
|
hartree contribution = 15.12691366 Ry
|
|
xc contribution = -14.42217793 Ry
|
|
ewald contribution = -31.83052913 Ry
|
|
- averaged Fock potential = 0.00000000 Ry
|
|
+ Fock energy = 0.00000000 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Forces acting on atoms (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
|
|
|
|
|
|
entering subroutine stress ...
|
|
|
|
VDW GRADIENT stress
|
|
0.00001745 0.00000000 0.00000000
|
|
0.00000000 0.00001745 0.00000000
|
|
0.00000000 0.00000000 0.00001804
|
|
|
|
VDW KERNEL stress
|
|
-0.00006359 0.00000000 0.00000000
|
|
0.00000000 -0.00006359 0.00000000
|
|
0.00000000 0.00000000 -0.00054770
|
|
|
|
VDW ALL stress
|
|
0.00004614 0.00000000 0.00000000
|
|
0.00000000 0.00004614 0.00000000
|
|
0.00000000 0.00000000 0.00052967
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 28.81
|
|
0.00028164 0.00000000 0.00000000 41.43 0.00 0.00
|
|
0.00000000 0.00028164 0.00000000 0.00 41.43 0.00
|
|
0.00000000 0.00000000 0.00002434 0.00 0.00 3.58
|
|
|
|
|
|
Writing output data file graphite.save
|
|
|
|
init_run : 0.43s CPU 0.47s WALL ( 2 calls)
|
|
electrons : 13.26s CPU 14.38s WALL ( 8 calls)
|
|
update_pot : 0.74s CPU 0.85s WALL ( 7 calls)
|
|
forces : 0.37s CPU 0.37s WALL ( 8 calls)
|
|
stress : 1.51s CPU 1.52s WALL ( 8 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.17s CPU 0.17s WALL ( 2 calls)
|
|
potinit : 0.12s CPU 0.13s WALL ( 2 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 8.02s CPU 8.18s WALL ( 61 calls)
|
|
sum_band : 1.65s CPU 1.67s WALL ( 61 calls)
|
|
v_of_rho : 3.35s CPU 3.37s WALL ( 69 calls)
|
|
newd : 0.42s CPU 0.42s WALL ( 69 calls)
|
|
mix_rho : 0.05s CPU 0.06s WALL ( 61 calls)
|
|
vdW_energy : 1.29s CPU 1.30s WALL ( 69 calls)
|
|
vdW_ffts : 0.90s CPU 0.92s WALL ( 154 calls)
|
|
vdW_v : 0.36s CPU 0.36s WALL ( 69 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.12s CPU 0.13s WALL ( 1680 calls)
|
|
cegterg : 7.76s CPU 7.81s WALL ( 732 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 6.26s CPU 6.31s WALL ( 2526 calls)
|
|
s_psi : 0.24s CPU 0.25s WALL ( 2526 calls)
|
|
g_psi : 0.04s CPU 0.04s WALL ( 1770 calls)
|
|
cdiaghg : 0.53s CPU 0.51s WALL ( 2418 calls)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.27s CPU 0.26s WALL ( 2526 calls)
|
|
|
|
General routines
|
|
calbec : 0.55s CPU 0.54s WALL ( 3450 calls)
|
|
fft : 1.40s CPU 1.43s WALL ( 4946 calls)
|
|
ffts : 0.03s CPU 0.03s WALL ( 130 calls)
|
|
fftw : 6.06s CPU 6.10s WALL ( 40050 calls)
|
|
interpolate : 0.07s CPU 0.08s WALL ( 130 calls)
|
|
davcio : 0.01s CPU 0.13s WALL ( 2412 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 1.60s CPU 1.65s WALL ( 45126 calls)
|
|
EXX routines
|
|
|
|
PWSCF : 17.03s CPU 20.97s WALL
|
|
|
|
|
|
This run was terminated on: 16: 4:36 2Feb2011
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|