mirror of https://gitlab.com/QEF/q-e.git
2025 lines
75 KiB
Plaintext
2025 lines
75 KiB
Plaintext
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Program PWSCF v.4.3a starts on 2Feb2011 at 15:58:26
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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 Real 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: 25.6 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 0.74 secs
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total energy = -45.81465557 Ry
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Harris-Foulkes estimate = -46.06058025 Ry
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estimated scf accuracy < 0.43927225 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 0.98 secs
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total energy = -45.88011201 Ry
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Harris-Foulkes estimate = -45.87885161 Ry
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estimated scf accuracy < 0.00557033 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 1.20 secs
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total energy = -45.88094023 Ry
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Harris-Foulkes estimate = -45.88073512 Ry
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estimated scf accuracy < 0.00041540 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 1.42 secs
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total energy = -45.88099092 Ry
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Harris-Foulkes estimate = -45.88098783 Ry
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estimated scf accuracy < 0.00000300 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 1.69 secs
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total energy = -45.88099389 Ry
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Harris-Foulkes estimate = -45.88099383 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 1.96 secs
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total energy = -45.88099390 Ry
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Harris-Foulkes estimate = -45.88099393 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 = 4.95E-10, avg # of iterations = 2.6
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total cpu time spent up to now is 2.19 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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-11.5262 -11.2690 -0.0600 0.6953 0.7346 1.6559 1.7758 1.8032
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k = 0.1250 0.2165 0.1375 ( 654 PWs) bands (ev):
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-11.4539 -11.3474 0.3855 0.7067 0.7240 1.0880 1.7832 1.7945
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k = 0.1250 0.5052 0.0458 ( 662 PWs) bands (ev):
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-8.0011 -7.8096 -5.0818 -4.9385 -0.5091 -0.4371 3.9426 5.0423
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k = 0.1250 0.5052 0.1375 ( 662 PWs) bands (ev):
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-7.9464 -7.8672 -5.0411 -4.9817 -0.4884 -0.4585 4.2592 4.7176
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k = 0.1250-0.3608 0.0458 ( 661 PWs) bands (ev):
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-10.0762 -9.8436 -2.0908 -1.9919 0.2606 0.3205 1.6678 3.2325
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k = 0.1250-0.3608 0.1375 ( 657 PWs) bands (ev):
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-10.0104 -9.9142 -2.0622 -2.0213 0.2777 0.3025 2.0794 2.7207
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k = 0.1250-0.0722 0.0458 ( 639 PWs) bands (ev):
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-12.2632 -11.9935 -0.9540 0.8225 2.4767 2.5195 3.1453 3.1764
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k = 0.1250-0.0722 0.1375 ( 635 PWs) bands (ev):
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-12.1874 -12.0758 -0.4940 0.2317 2.4892 2.5069 3.1544 3.1673
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k = 0.3750 0.6495 0.0458 ( 647 PWs) bands (ev):
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-6.3959 -6.3024 -5.4646 -5.4275 -2.7777 -2.6878 5.6598 6.2661
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k = 0.3750 0.6495 0.1375 ( 662 PWs) bands (ev):
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-6.3654 -6.3263 -5.4590 -5.4433 -2.7528 -2.7155 5.8915 6.1556
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k = 0.3750-0.2165 0.0458 ( 658 PWs) bands (ev):
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-9.3649 -9.1448 -3.7802 -3.6453 0.8446 0.8926 2.4635 3.8970
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k = 0.3750-0.2165 0.1375 ( 656 PWs) bands (ev):
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-9.3026 -9.2114 -3.7416 -3.6858 0.8586 0.8785 2.8477 3.4373
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! total energy = -45.88099388 Ry
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Harris-Foulkes estimate = -45.88099392 Ry
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estimated scf accuracy < 9.1E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -11.17916966 Ry
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hartree contribution = 13.63716917 Ry
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xc contribution = -14.42985943 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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0.00001726 0.00000000 0.00000000
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0.00000001 0.00001726 0.00000000
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0.00000000 0.00000000 0.00001732
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VDW KERNEL stress
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-0.00006656 0.00000000 0.00000000
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0.00000000 -0.00006656 0.00000000
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0.00000000 0.00000000 -0.00054458
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VDW ALL stress
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0.00004930 -0.00000001 0.00000000
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-0.00000001 0.00004929 0.00000000
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0.00000000 0.00000000 0.00052725
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total stress (Ry/bohr**3) (kbar) P= 35.09
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0.00028511 0.00000000 0.00000000 41.94 0.00 0.00
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0.00000000 0.00028511 0.00000000 0.00 41.94 0.00
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0.00000000 0.00000000 0.00014533 0.00 0.00 21.38
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BFGS Geometry Optimization
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number of scf cycles = 1
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number of bfgs steps = 0
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enthalpy new = -45.8809938796 Ry
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new trust radius = 0.0108481490 bohr
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new conv_thr = 0.0000000100 Ry
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new unit-cell volume = 236.85902 a.u.^3 ( 35.09888 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 2.735752877
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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 1.367876438
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C 0.500000000 0.288675135 1.367876438
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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 0.0456913), wk = 0.1250000
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k( 2) = ( 0.1250000 0.2165064 0.1370738), wk = 0.1250000
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k( 3) = ( 0.1250000 0.5051815 0.0456913), wk = 0.2500000
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k( 4) = ( 0.1250000 0.5051815 0.1370738), wk = 0.2500000
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k( 5) = ( 0.1250000 -0.3608439 0.0456913), wk = 0.2500000
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k( 6) = ( 0.1250000 -0.3608439 0.1370738), wk = 0.2500000
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k( 7) = ( 0.1250000 -0.0721688 0.0456913), wk = 0.1250000
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k( 8) = ( 0.1250000 -0.0721688 0.1370738), wk = 0.1250000
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k( 9) = ( 0.3750000 0.6495191 0.0456913), wk = 0.1250000
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k( 10) = ( 0.3750000 0.6495191 0.1370738), wk = 0.1250000
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k( 11) = ( 0.3750000 -0.2165064 0.0456913), wk = 0.1250000
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k( 12) = ( 0.3750000 -0.2165064 0.1370738), wk = 0.1250000
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extrapolated charge 16.05470, renormalised to 16.00000
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total cpu time spent up to now is 2.99 secs
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per-process dynamical memory: 25.9 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 3.23 secs
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total energy = -45.88099635 Ry
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Harris-Foulkes estimate = -45.85072868 Ry
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estimated scf accuracy < 0.00004816 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 = 3.01E-07, avg # of iterations = 3.2
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total cpu time spent up to now is 3.49 secs
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total energy = -45.88112521 Ry
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Harris-Foulkes estimate = -45.88115068 Ry
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estimated scf accuracy < 0.00007134 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 = 3.01E-07, avg # of iterations = 1.9
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total cpu time spent up to now is 3.70 secs
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total energy = -45.88111599 Ry
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Harris-Foulkes estimate = -45.88112781 Ry
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estimated scf accuracy < 0.00002011 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 = 1.26E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 3.95 secs
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total energy = -45.88111973 Ry
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Harris-Foulkes estimate = -45.88112054 Ry
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estimated scf accuracy < 0.00000079 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 = 4.95E-09, avg # of iterations = 2.4
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total cpu time spent up to now is 4.18 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 -11.3115 -0.0864 0.6565 0.6945 1.6007 1.7367 1.7632
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k = 0.1250 0.2165 0.1371 ( 654 PWs) bands (ev):
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-11.4915 -11.3878 0.3520 0.6674 0.6842 1.0428 1.7438 1.7548
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k = 0.1250 0.5052 0.0457 ( 662 PWs) bands (ev):
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-8.0377 -7.8514 -5.1191 -4.9798 -0.5475 -0.4777 3.9136 4.9943
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k = 0.1250 0.5052 0.1371 ( 662 PWs) bands (ev):
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-7.9845 -7.9074 -5.0795 -5.0218 -0.5274 -0.4985 4.2245 4.6748
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k = 0.1250-0.3608 0.0457 ( 661 PWs) bands (ev):
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-10.1123 -9.8858 -2.1288 -2.0328 0.2220 0.2800 1.6408 3.1787
|
|
|
|
k = 0.1250-0.3608 0.1371 ( 657 PWs) bands (ev):
|
|
|
|
-10.0482 -9.9545 -2.1010 -2.0612 0.2386 0.2627 2.0457 2.6762
|
|
|
|
k = 0.1250-0.0722 0.0457 ( 639 PWs) bands (ev):
|
|
|
|
-12.2988 -12.0361 -0.9801 0.7666 2.4378 2.4792 3.1062 3.1363
|
|
|
|
k = 0.1250-0.0722 0.1371 ( 635 PWs) bands (ev):
|
|
|
|
-12.2249 -12.1162 -0.5274 0.1862 2.4499 2.4670 3.1150 3.1275
|
|
|
|
k = 0.3750 0.6495 0.0457 ( 647 PWs) bands (ev):
|
|
|
|
-6.4336 -6.3427 -5.5037 -5.4675 -2.8158 -2.7284 5.6294 6.2250
|
|
|
|
k = 0.3750 0.6495 0.1371 ( 662 PWs) bands (ev):
|
|
|
|
-6.4040 -6.3661 -5.4981 -5.4828 -2.7915 -2.7553 5.8560 6.1149
|
|
|
|
k = 0.3750-0.2165 0.0457 ( 658 PWs) bands (ev):
|
|
|
|
-9.4012 -9.1869 -3.8177 -3.6866 0.8058 0.8523 2.4360 3.8449
|
|
|
|
k = 0.3750-0.2165 0.1371 ( 656 PWs) bands (ev):
|
|
|
|
-9.3404 -9.2517 -3.7801 -3.7259 0.8194 0.8386 2.8137 3.3933
|
|
|
|
! total energy = -45.88111989 Ry
|
|
Harris-Foulkes estimate = -45.88111990 Ry
|
|
estimated scf accuracy < 2.4E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -11.44595725 Ry
|
|
hartree contribution = 13.74715338 Ry
|
|
xc contribution = -14.42920528 Ry
|
|
ewald contribution = -33.75311074 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
|
|
0.00001727 0.00000000 0.00000000
|
|
0.00000001 0.00001728 0.00000000
|
|
0.00000000 0.00000000 0.00001746
|
|
|
|
VDW KERNEL stress
|
|
-0.00006633 0.00000000 0.00000000
|
|
0.00000000 -0.00006633 0.00000000
|
|
0.00000000 0.00000000 -0.00054491
|
|
|
|
VDW ALL stress
|
|
0.00004906 -0.00000001 0.00000000
|
|
-0.00000001 0.00004905 0.00000000
|
|
0.00000000 0.00000000 0.00052745
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 34.52
|
|
0.00028517 0.00000000 0.00000000 41.95 0.00 0.00
|
|
0.00000000 0.00028517 0.00000000 0.00 41.95 0.00
|
|
0.00000000 0.00000000 0.00013366 0.00 0.00 19.66
|
|
|
|
|
|
number of scf cycles = 2
|
|
number of bfgs steps = 1
|
|
|
|
enthalpy old = -45.8809938796 Ry
|
|
enthalpy new = -45.8811198949 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0162165926 bohr
|
|
new conv_thr = 0.0000000010 Ry
|
|
|
|
new unit-cell volume = 238.07366 a.u.^3 ( 35.27888 Ang^3 )
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.749782192
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
C 0.000000000 0.000000000 0.000000000
|
|
C 0.000000000 0.577350269 0.000000000
|
|
C 0.000000000 0.000000000 1.374891096
|
|
C 0.500000000 0.288675135 1.374891096
|
|
|
|
|
|
|
|
Writing output data file graphite.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
NEW k-points:
|
|
k( 1) = ( 0.1250000 0.2165064 0.0454581), wk = 0.1250000
|
|
k( 2) = ( 0.1250000 0.2165064 0.1363744), wk = 0.1250000
|
|
k( 3) = ( 0.1250000 0.5051815 0.0454581), wk = 0.2500000
|
|
k( 4) = ( 0.1250000 0.5051815 0.1363744), wk = 0.2500000
|
|
k( 5) = ( 0.1250000 -0.3608439 0.0454581), wk = 0.2500000
|
|
k( 6) = ( 0.1250000 -0.3608439 0.1363744), wk = 0.2500000
|
|
k( 7) = ( 0.1250000 -0.0721688 0.0454581), wk = 0.1250000
|
|
k( 8) = ( 0.1250000 -0.0721688 0.1363744), wk = 0.1250000
|
|
k( 9) = ( 0.3750000 0.6495191 0.0454581), wk = 0.1250000
|
|
k( 10) = ( 0.3750000 0.6495191 0.1363744), wk = 0.1250000
|
|
k( 11) = ( 0.3750000 -0.2165064 0.0454581), wk = 0.1250000
|
|
k( 12) = ( 0.3750000 -0.2165064 0.1363744), wk = 0.1250000
|
|
extrapolated charge 16.08163, renormalised to 16.00000
|
|
|
|
total cpu time spent up to now is 4.90 secs
|
|
|
|
per-process dynamical memory: 25.9 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.4
|
|
|
|
total cpu time spent up to now is 5.15 secs
|
|
|
|
total energy = -45.88101232 Ry
|
|
Harris-Foulkes estimate = -45.83421713 Ry
|
|
estimated scf accuracy < 0.00010979 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.86E-07, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 5.41 secs
|
|
|
|
total energy = -45.88130394 Ry
|
|
Harris-Foulkes estimate = -45.88136304 Ry
|
|
estimated scf accuracy < 0.00016272 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.86E-07, avg # of iterations = 1.9
|
|
|
|
total cpu time spent up to now is 5.63 secs
|
|
|
|
total energy = -45.88128170 Ry
|
|
Harris-Foulkes estimate = -45.88130997 Ry
|
|
estimated scf accuracy < 0.00004579 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.86E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 5.89 secs
|
|
|
|
total energy = -45.88129048 Ry
|
|
Harris-Foulkes estimate = -45.88129200 Ry
|
|
estimated scf accuracy < 0.00000168 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.05E-08, avg # of iterations = 2.4
|
|
|
|
total cpu time spent up to now is 6.14 secs
|
|
|
|
total energy = -45.88129082 Ry
|
|
Harris-Foulkes estimate = -45.88129084 Ry
|
|
estimated scf accuracy < 3.6E-09 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.22E-11, avg # of iterations = 3.4
|
|
|
|
total cpu time spent up to now is 6.41 secs
|
|
|
|
total energy = -45.88129083 Ry
|
|
Harris-Foulkes estimate = -45.88129083 Ry
|
|
estimated scf accuracy < 3.0E-09 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.86E-11, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 6.60 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0455 ( 646 PWs) bands (ev):
|
|
|
|
-11.6151 -11.3743 -0.1256 0.5989 0.6352 1.5190 1.6787 1.7040
|
|
|
|
k = 0.1250 0.2165 0.1364 ( 654 PWs) bands (ev):
|
|
|
|
-11.5472 -11.4476 0.3022 0.6094 0.6254 0.9759 1.6855 1.6960
|
|
|
|
k = 0.1250 0.5052 0.0455 ( 662 PWs) bands (ev):
|
|
|
|
-8.0920 -7.9132 -5.1744 -5.0409 -0.6043 -0.5377 3.8705 4.9233
|
|
|
|
k = 0.1250 0.5052 0.1364 ( 662 PWs) bands (ev):
|
|
|
|
-8.0409 -7.9670 -5.1364 -5.0811 -0.5851 -0.5575 4.1731 4.6116
|
|
|
|
k = 0.1250-0.3608 0.0455 ( 661 PWs) bands (ev):
|
|
|
|
-10.1658 -9.9483 -2.1850 -2.0932 0.1648 0.2202 1.6006 3.0994
|
|
|
|
k = 0.1250-0.3608 0.1364 ( 657 PWs) bands (ev):
|
|
|
|
-10.1042 -10.0142 -2.1584 -2.1204 0.1807 0.2037 1.9957 2.6102
|
|
|
|
k = 0.1250-0.0722 0.0455 ( 639 PWs) bands (ev):
|
|
|
|
-12.3517 -12.0991 -1.0191 0.6841 2.3802 2.4196 3.0483 3.0769
|
|
|
|
k = 0.1250-0.0722 0.1364 ( 635 PWs) bands (ev):
|
|
|
|
-12.2806 -12.1760 -0.5772 0.1190 2.3917 2.4081 3.0567 3.0686
|
|
|
|
k = 0.3750 0.6495 0.0455 ( 647 PWs) bands (ev):
|
|
|
|
-6.4895 -6.4024 -5.5616 -5.5268 -2.8722 -2.7886 5.5840 6.1641
|
|
|
|
k = 0.3750 0.6495 0.1364 ( 662 PWs) bands (ev):
|
|
|
|
-6.4612 -6.4249 -5.5559 -5.5412 -2.8490 -2.8143 5.8031 6.0548
|
|
|
|
k = 0.3750-0.2165 0.0455 ( 658 PWs) bands (ev):
|
|
|
|
-9.4550 -9.2492 -3.8731 -3.7476 0.7484 0.7926 2.3950 3.7677
|
|
|
|
k = 0.3750-0.2165 0.1364 ( 656 PWs) bands (ev):
|
|
|
|
-9.3966 -9.3114 -3.8371 -3.7852 0.7613 0.7796 2.7633 3.3280
|
|
|
|
! total energy = -45.88129083 Ry
|
|
Harris-Foulkes estimate = -45.88129083 Ry
|
|
estimated scf accuracy < 9.4E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -11.84657955 Ry
|
|
hartree contribution = 13.91259698 Ry
|
|
xc contribution = -14.42822804 Ry
|
|
ewald contribution = -33.51908022 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
|
|
0.00001729 0.00000000 0.00000000
|
|
0.00000001 0.00001730 0.00000000
|
|
0.00000000 0.00000000 0.00001767
|
|
|
|
VDW KERNEL stress
|
|
-0.00006599 0.00000000 0.00000000
|
|
0.00000000 -0.00006599 0.00000000
|
|
0.00000000 0.00000000 -0.00054537
|
|
|
|
VDW ALL stress
|
|
0.00004871 -0.00000001 0.00000000
|
|
-0.00000001 0.00004869 0.00000000
|
|
0.00000000 0.00000000 0.00052770
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 33.63
|
|
0.00028498 0.00000000 0.00000000 41.92 0.00 0.00
|
|
0.00000000 0.00028498 0.00000000 0.00 41.92 0.00
|
|
0.00000000 0.00000000 0.00011581 0.00 0.00 17.04
|
|
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 2
|
|
|
|
enthalpy old = -45.8811198949 Ry
|
|
enthalpy new = -45.8812908343 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0242007840 bohr
|
|
new conv_thr = 0.0000000010 Ry
|
|
|
|
new unit-cell volume = 239.89563 a.u.^3 ( 35.54886 Ang^3 )
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.770826165
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
C 0.000000000 0.000000000 0.000000000
|
|
C 0.000000000 0.577350269 0.000000000
|
|
C 0.000000000 0.000000000 1.385413082
|
|
C 0.500000000 0.288675135 1.385413082
|
|
|
|
|
|
|
|
Writing output data file graphite.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
NEW k-points:
|
|
k( 1) = ( 0.1250000 0.2165064 0.0451129), wk = 0.1250000
|
|
k( 2) = ( 0.1250000 0.2165064 0.1353387), wk = 0.1250000
|
|
k( 3) = ( 0.1250000 0.5051815 0.0451129), wk = 0.2500000
|
|
k( 4) = ( 0.1250000 0.5051815 0.1353387), wk = 0.2500000
|
|
k( 5) = ( 0.1250000 -0.3608439 0.0451129), wk = 0.2500000
|
|
k( 6) = ( 0.1250000 -0.3608439 0.1353387), wk = 0.2500000
|
|
k( 7) = ( 0.1250000 -0.0721688 0.0451129), wk = 0.1250000
|
|
k( 8) = ( 0.1250000 -0.0721688 0.1353387), wk = 0.1250000
|
|
k( 9) = ( 0.3750000 0.6495191 0.0451129), wk = 0.1250000
|
|
k( 10) = ( 0.3750000 0.6495191 0.1353387), wk = 0.1250000
|
|
k( 11) = ( 0.3750000 -0.2165064 0.0451129), wk = 0.1250000
|
|
k( 12) = ( 0.3750000 -0.2165064 0.1353387), wk = 0.1250000
|
|
extrapolated charge 16.12152, renormalised to 16.00000
|
|
|
|
total cpu time spent up to now is 7.34 secs
|
|
|
|
per-process dynamical memory: 25.9 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 7.60 secs
|
|
|
|
total energy = -45.88087740 Ry
|
|
Harris-Foulkes estimate = -45.80757480 Ry
|
|
estimated scf accuracy < 0.00024979 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.56E-06, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 7.87 secs
|
|
|
|
total energy = -45.88153962 Ry
|
|
Harris-Foulkes estimate = -45.88167639 Ry
|
|
estimated scf accuracy < 0.00037219 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.56E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 8.08 secs
|
|
|
|
total energy = -45.88148702 Ry
|
|
Harris-Foulkes estimate = -45.88155360 Ry
|
|
estimated scf accuracy < 0.00010458 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.54E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 8.32 secs
|
|
|
|
total energy = -45.88150737 Ry
|
|
Harris-Foulkes estimate = -45.88151021 Ry
|
|
estimated scf accuracy < 0.00000340 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.12E-08, avg # of iterations = 2.4
|
|
|
|
total cpu time spent up to now is 8.58 secs
|
|
|
|
total energy = -45.88150814 Ry
|
|
Harris-Foulkes estimate = -45.88150815 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.27E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 8.79 secs
|
|
|
|
total energy = -45.88150813 Ry
|
|
Harris-Foulkes estimate = -45.88150814 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.27E-10, avg # of iterations = 2.6
|
|
|
|
total cpu time spent up to now is 9.06 secs
|
|
|
|
total energy = -45.88150814 Ry
|
|
Harris-Foulkes estimate = -45.88150814 Ry
|
|
estimated scf accuracy < 5.9E-09 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.66E-11, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 9.26 secs
|
|
|
|
total energy = -45.88150815 Ry
|
|
Harris-Foulkes estimate = -45.88150814 Ry
|
|
estimated scf accuracy < 4.1E-09 Ry
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.53E-11, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 9.49 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0451 ( 646 PWs) bands (ev):
|
|
|
|
-11.6940 -11.4671 -0.1842 0.5137 0.5475 1.3988 1.5929 1.6164
|
|
|
|
k = 0.1250 0.2165 0.1353 ( 654 PWs) bands (ev):
|
|
|
|
-11.6299 -11.5360 0.2285 0.5234 0.5383 0.8771 1.5993 1.6090
|
|
|
|
k = 0.1250 0.5052 0.0451 ( 662 PWs) bands (ev):
|
|
|
|
-8.1727 -8.0046 -5.2565 -5.1312 -0.6886 -0.6265 3.8062 4.8184
|
|
|
|
k = 0.1250 0.5052 0.1353 ( 662 PWs) bands (ev):
|
|
|
|
-8.1246 -8.0550 -5.2208 -5.1689 -0.6707 -0.6449 4.0967 4.5181
|
|
|
|
k = 0.1250-0.3608 0.0451 ( 661 PWs) bands (ev):
|
|
|
|
-10.2454 -10.0406 -2.2684 -2.1825 0.0802 0.1318 1.5407 2.9825
|
|
|
|
k = 0.1250-0.3608 0.1353 ( 657 PWs) bands (ev):
|
|
|
|
-10.1873 -10.1025 -2.2435 -2.2079 0.0950 0.1164 1.9214 2.5127
|
|
|
|
k = 0.1250-0.0722 0.0451 ( 639 PWs) bands (ev):
|
|
|
|
-12.4303 -12.1921 -1.0771 0.5627 2.2949 2.3316 2.9626 2.9890
|
|
|
|
k = 0.1250-0.0722 0.1353 ( 635 PWs) bands (ev):
|
|
|
|
-12.3631 -12.2645 -0.6509 0.0197 2.3056 2.3208 2.9704 2.9814
|
|
|
|
k = 0.3750 0.6495 0.0451 ( 647 PWs) bands (ev):
|
|
|
|
-6.5724 -6.4906 -5.6472 -5.6144 -2.9558 -2.8776 5.5164 6.0736
|
|
|
|
k = 0.3750 0.6495 0.1353 ( 662 PWs) bands (ev):
|
|
|
|
-6.5460 -6.5120 -5.6416 -5.6278 -2.9340 -2.9016 5.7247 5.9657
|
|
|
|
k = 0.3750-0.2165 0.0451 ( 658 PWs) bands (ev):
|
|
|
|
-9.5349 -9.3412 -3.9554 -3.8378 0.6633 0.7043 2.3339 3.6541
|
|
|
|
k = 0.3750-0.2165 0.1353 ( 656 PWs) bands (ev):
|
|
|
|
-9.4798 -9.3996 -3.9216 -3.8730 0.6753 0.6923 2.6885 3.2317
|
|
|
|
! total energy = -45.88150814 Ry
|
|
Harris-Foulkes estimate = -45.88150815 Ry
|
|
estimated scf accuracy < 3.1E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -12.44861032 Ry
|
|
hartree contribution = 14.16195060 Ry
|
|
xc contribution = -14.42680480 Ry
|
|
ewald contribution = -33.16804363 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
|
|
0.00001731 0.00000000 0.00000000
|
|
0.00000001 0.00001732 0.00000000
|
|
0.00000000 0.00000000 0.00001799
|
|
|
|
VDW KERNEL stress
|
|
-0.00006549 0.00000000 0.00000000
|
|
0.00000000 -0.00006549 0.00000000
|
|
0.00000000 0.00000000 -0.00054596
|
|
|
|
VDW ALL stress
|
|
0.00004818 -0.00000001 0.00000000
|
|
-0.00000001 0.00004817 0.00000000
|
|
0.00000000 0.00000000 0.00052797
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 32.30
|
|
0.00028448 0.00000000 0.00000000 41.85 0.00 0.00
|
|
0.00000000 0.00028448 0.00000000 0.00 41.85 0.00
|
|
0.00000000 0.00000000 0.00008966 0.00 0.00 13.19
|
|
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 3
|
|
|
|
enthalpy old = -45.8812908343 Ry
|
|
enthalpy new = -45.8815081417 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0360254745 bohr
|
|
new conv_thr = 0.0000000010 Ry
|
|
|
|
new unit-cell volume = 242.62858 a.u.^3 ( 35.95385 Ang^3 )
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.802392124
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
C 0.000000000 0.000000000 0.000000000
|
|
C 0.000000000 0.577350269 0.000000000
|
|
C 0.000000000 0.000000000 1.401196062
|
|
C 0.500000000 0.288675135 1.401196062
|
|
|
|
|
|
|
|
Writing output data file graphite.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
NEW k-points:
|
|
k( 1) = ( 0.1250000 0.2165064 0.0446047), wk = 0.1250000
|
|
k( 2) = ( 0.1250000 0.2165064 0.1338142), wk = 0.1250000
|
|
k( 3) = ( 0.1250000 0.5051815 0.0446047), wk = 0.2500000
|
|
k( 4) = ( 0.1250000 0.5051815 0.1338142), wk = 0.2500000
|
|
k( 5) = ( 0.1250000 -0.3608439 0.0446047), wk = 0.2500000
|
|
k( 6) = ( 0.1250000 -0.3608439 0.1338142), wk = 0.2500000
|
|
k( 7) = ( 0.1250000 -0.0721688 0.0446047), wk = 0.1250000
|
|
k( 8) = ( 0.1250000 -0.0721688 0.1338142), wk = 0.1250000
|
|
k( 9) = ( 0.3750000 0.6495191 0.0446047), wk = 0.1250000
|
|
k( 10) = ( 0.3750000 0.6495191 0.1338142), wk = 0.1250000
|
|
k( 11) = ( 0.3750000 -0.2165064 0.0446047), wk = 0.1250000
|
|
k( 12) = ( 0.3750000 -0.2165064 0.1338142), wk = 0.1250000
|
|
extrapolated charge 16.18022, renormalised to 16.00000
|
|
|
|
total cpu time spent up to now is 10.20 secs
|
|
|
|
per-process dynamical memory: 26.1 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.1
|
|
|
|
total cpu time spent up to now is 10.48 secs
|
|
|
|
total energy = -45.88031000 Ry
|
|
Harris-Foulkes estimate = -45.76345235 Ry
|
|
estimated scf accuracy < 0.00057085 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.57E-06, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 10.75 secs
|
|
|
|
total energy = -45.88182592 Ry
|
|
Harris-Foulkes estimate = -45.88214429 Ry
|
|
estimated scf accuracy < 0.00085910 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.57E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 10.96 secs
|
|
|
|
total energy = -45.88170189 Ry
|
|
Harris-Foulkes estimate = -45.88185869 Ry
|
|
estimated scf accuracy < 0.00024133 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.51E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 11.20 secs
|
|
|
|
total energy = -45.88174946 Ry
|
|
Harris-Foulkes estimate = -45.88175458 Ry
|
|
estimated scf accuracy < 0.00000684 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.27E-08, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 11.45 secs
|
|
|
|
total energy = -45.88175089 Ry
|
|
Harris-Foulkes estimate = -45.88175096 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.43E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 11.67 secs
|
|
|
|
total energy = -45.88175085 Ry
|
|
Harris-Foulkes estimate = -45.88175090 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 = 2.9
|
|
|
|
total cpu time spent up to now is 11.93 secs
|
|
|
|
total energy = -45.88175087 Ry
|
|
Harris-Foulkes estimate = -45.88175086 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.17E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 12.13 secs
|
|
|
|
total energy = -45.88175087 Ry
|
|
Harris-Foulkes estimate = -45.88175087 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.62E-11, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 12.35 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0446 ( 646 PWs) bands (ev):
|
|
|
|
-11.8110 -11.6035 -0.2713 0.3877 0.4181 1.2234 1.4661 1.4872
|
|
|
|
k = 0.1250 0.2165 0.1338 ( 654 PWs) bands (ev):
|
|
|
|
-11.7523 -11.6663 0.1194 0.3964 0.4098 0.7323 1.4719 1.4806
|
|
|
|
k = 0.1250 0.5052 0.0446 ( 662 PWs) bands (ev):
|
|
|
|
-8.2922 -8.1390 -5.3780 -5.2641 -0.8132 -0.7572 3.7106 4.6645
|
|
|
|
k = 0.1250 0.5052 0.1338 ( 662 PWs) bands (ev):
|
|
|
|
-8.2483 -8.1849 -5.3454 -5.2983 -0.7970 -0.7738 3.9839 4.3806
|
|
|
|
k = 0.1250-0.3608 0.0446 ( 661 PWs) bands (ev):
|
|
|
|
-10.3633 -10.1763 -2.3918 -2.3140 -0.0450 0.0015 1.4516 2.8117
|
|
|
|
k = 0.1250-0.3608 0.1338 ( 657 PWs) bands (ev):
|
|
|
|
-10.3101 -10.2327 -2.3692 -2.3370 -0.0316 -0.0124 1.8116 2.3698
|
|
|
|
k = 0.1250-0.0722 0.0446 ( 639 PWs) bands (ev):
|
|
|
|
-12.5468 -12.3289 -1.1636 0.3854 2.1689 2.2017 2.8360 2.8595
|
|
|
|
k = 0.1250-0.0722 0.1338 ( 635 PWs) bands (ev):
|
|
|
|
-12.4852 -12.3950 -0.7599 -0.1258 2.1784 2.1920 2.8429 2.8527
|
|
|
|
k = 0.3750 0.6495 0.0446 ( 647 PWs) bands (ev):
|
|
|
|
-6.6951 -6.6208 -5.7736 -5.7435 -3.0795 -3.0086 5.4155 5.9400
|
|
|
|
k = 0.3750 0.6495 0.1338 ( 662 PWs) bands (ev):
|
|
|
|
-6.6714 -6.6404 -5.7681 -5.7555 -3.0597 -3.0303 5.6087 5.8345
|
|
|
|
k = 0.3750-0.2165 0.0446 ( 658 PWs) bands (ev):
|
|
|
|
-9.6533 -9.4765 -4.0773 -3.9705 0.5376 0.5742 2.2429 3.4879
|
|
|
|
k = 0.3750-0.2165 0.1338 ( 656 PWs) bands (ev):
|
|
|
|
-9.6029 -9.5297 -4.0465 -4.0024 0.5483 0.5635 2.5778 3.0903
|
|
|
|
! total energy = -45.88175088 Ry
|
|
Harris-Foulkes estimate = -45.88175088 Ry
|
|
estimated scf accuracy < 2.6E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -13.35432891 Ry
|
|
hartree contribution = 14.53892632 Ry
|
|
xc contribution = -14.42484046 Ry
|
|
ewald contribution = -32.64150783 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
|
|
0.00001734 0.00000000 0.00000000
|
|
0.00000001 0.00001735 0.00000000
|
|
0.00000000 0.00000000 0.00001847
|
|
|
|
VDW KERNEL stress
|
|
-0.00006475 0.00000000 0.00000000
|
|
0.00000000 -0.00006475 0.00000000
|
|
0.00000000 0.00000000 -0.00054665
|
|
|
|
VDW ALL stress
|
|
0.00004741 -0.00000001 0.00000000
|
|
-0.00000001 0.00004740 0.00000000
|
|
0.00000000 0.00000000 0.00052818
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 30.46
|
|
0.00028343 0.00000000 0.00000000 41.69 0.00 0.00
|
|
0.00000000 0.00028343 0.00000000 0.00 41.69 0.00
|
|
0.00000000 0.00000000 0.00005432 0.00 0.00 7.99
|
|
|
|
|
|
number of scf cycles = 5
|
|
number of bfgs steps = 4
|
|
|
|
enthalpy old = -45.8815081417 Ry
|
|
enthalpy new = -45.8817508846 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0534295289 bohr
|
|
new conv_thr = 0.0000000010 Ry
|
|
|
|
new unit-cell volume = 246.72801 a.u.^3 ( 36.56132 Ang^3 )
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.849741063
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
C 0.000000000 0.000000000 0.000000000
|
|
C 0.000000000 0.577350269 0.000000000
|
|
C 0.000000000 0.000000000 1.424870531
|
|
C 0.500000000 0.288675135 1.424870531
|
|
|
|
|
|
|
|
Writing output data file graphite.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
NEW k-points:
|
|
k( 1) = ( 0.1250000 0.2165064 0.0438636), wk = 0.1250000
|
|
k( 2) = ( 0.1250000 0.2165064 0.1315909), wk = 0.1250000
|
|
k( 3) = ( 0.1250000 0.5051815 0.0438636), wk = 0.2500000
|
|
k( 4) = ( 0.1250000 0.5051815 0.1315909), wk = 0.2500000
|
|
k( 5) = ( 0.1250000 -0.3608439 0.0438636), wk = 0.2500000
|
|
k( 6) = ( 0.1250000 -0.3608439 0.1315909), wk = 0.2500000
|
|
k( 7) = ( 0.1250000 -0.0721688 0.0438636), wk = 0.1250000
|
|
k( 8) = ( 0.1250000 -0.0721688 0.1315909), wk = 0.1250000
|
|
k( 9) = ( 0.3750000 0.6495191 0.0438636), wk = 0.1250000
|
|
k( 10) = ( 0.3750000 0.6495191 0.1315909), wk = 0.1250000
|
|
k( 11) = ( 0.3750000 -0.2165064 0.0438636), wk = 0.1250000
|
|
k( 12) = ( 0.3750000 -0.2165064 0.1315909), wk = 0.1250000
|
|
extrapolated charge 16.26584, renormalised to 16.00000
|
|
|
|
total cpu time spent up to now is 13.08 secs
|
|
|
|
per-process dynamical memory: 26.1 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 13.38 secs
|
|
|
|
total energy = -45.87864336 Ry
|
|
Harris-Foulkes estimate = -45.68809977 Ry
|
|
estimated scf accuracy < 0.00130865 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.18E-06, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 13.65 secs
|
|
|
|
total energy = -45.88211925 Ry
|
|
Harris-Foulkes estimate = -45.88286160 Ry
|
|
estimated scf accuracy < 0.00198755 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.18E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 13.86 secs
|
|
|
|
total energy = -45.88182786 Ry
|
|
Harris-Foulkes estimate = -45.88219530 Ry
|
|
estimated scf accuracy < 0.00055826 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.49E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 14.10 secs
|
|
|
|
total energy = -45.88193801 Ry
|
|
Harris-Foulkes estimate = -45.88194736 Ry
|
|
estimated scf accuracy < 0.00001285 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.03E-08, avg # of iterations = 2.6
|
|
|
|
total cpu time spent up to now is 14.35 secs
|
|
|
|
total energy = -45.88194107 Ry
|
|
Harris-Foulkes estimate = -45.88194116 Ry
|
|
estimated scf accuracy < 0.00000011 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.78E-10, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 14.57 secs
|
|
|
|
total energy = -45.88194104 Ry
|
|
Harris-Foulkes estimate = -45.88194109 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.27E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 14.82 secs
|
|
|
|
total energy = -45.88194108 Ry
|
|
Harris-Foulkes estimate = -45.88194106 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.66E-10, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 15.04 secs
|
|
|
|
total energy = -45.88194109 Ry
|
|
Harris-Foulkes estimate = -45.88194109 Ry
|
|
estimated scf accuracy < 4.1E-09 Ry
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.58E-11, avg # of iterations = 2.8
|
|
|
|
total cpu time spent up to now is 15.31 secs
|
|
|
|
total energy = -45.88194109 Ry
|
|
Harris-Foulkes estimate = -45.88194109 Ry
|
|
estimated scf accuracy < 1.0E-09 Ry
|
|
|
|
iteration # 10 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.41E-12, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 15.49 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0439 ( 646 PWs) bands (ev):
|
|
|
|
-11.9827 -11.8012 -0.4004 0.2040 0.2299 0.9712 1.2814 1.2993
|
|
|
|
k = 0.1250 0.2165 0.1316 ( 654 PWs) bands (ev):
|
|
|
|
-11.9311 -11.8560 -0.0402 0.2114 0.2227 0.5226 1.2863 1.2938
|
|
|
|
k = 0.1250 0.5052 0.0439 ( 662 PWs) bands (ev):
|
|
|
|
-8.4672 -8.3340 -5.5557 -5.4570 -0.9951 -0.9472 3.5692 4.4416
|
|
|
|
k = 0.1250 0.5052 0.1316 ( 662 PWs) bands (ev):
|
|
|
|
-8.4290 -8.3738 -5.5274 -5.4865 -0.9813 -0.9614 3.8187 4.1812
|
|
|
|
k = 0.1250-0.3608 0.0439 ( 661 PWs) bands (ev):
|
|
|
|
-10.5363 -10.3730 -2.5720 -2.5050 -0.2276 -0.1879 1.3196 2.5659
|
|
|
|
k = 0.1250-0.3608 0.1316 ( 657 PWs) bands (ev):
|
|
|
|
-10.4897 -10.4221 -2.5526 -2.5248 -0.2162 -0.1998 1.6508 2.1627
|
|
|
|
k = 0.1250-0.0722 0.0439 ( 639 PWs) bands (ev):
|
|
|
|
-12.7179 -12.5271 -1.2915 0.1307 1.9850 2.0129 2.6513 2.6712
|
|
|
|
k = 0.1250-0.0722 0.1316 ( 635 PWs) bands (ev):
|
|
|
|
-12.6637 -12.5847 -0.9194 -0.3364 1.9931 2.0047 2.6572 2.6655
|
|
|
|
k = 0.3750 0.6495 0.0439 ( 647 PWs) bands (ev):
|
|
|
|
-6.8746 -6.8102 -5.9577 -5.9314 -3.2601 -3.1990 5.2664 5.7447
|
|
|
|
k = 0.3750 0.6495 0.1316 ( 662 PWs) bands (ev):
|
|
|
|
-6.8542 -6.8275 -5.9526 -5.9416 -3.2430 -3.2176 5.4389 5.6436
|
|
|
|
k = 0.3750-0.2165 0.0439 ( 658 PWs) bands (ev):
|
|
|
|
-9.8269 -9.6727 -4.2555 -4.1632 0.3541 0.3851 2.1083 3.2483
|
|
|
|
k = 0.3750-0.2165 0.1316 ( 656 PWs) bands (ev):
|
|
|
|
-9.7828 -9.7189 -4.2288 -4.1907 0.3632 0.3760 2.4159 2.8854
|
|
|
|
! total energy = -45.88194109 Ry
|
|
Harris-Foulkes estimate = -45.88194109 Ry
|
|
estimated scf accuracy < 4.7E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -14.71832564 Ry
|
|
hartree contribution = 15.11024700 Ry
|
|
xc contribution = -14.42212019 Ry
|
|
ewald contribution = -31.85174225 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
|
|
0.00001737 0.00000000 0.00000000
|
|
0.00000001 0.00001738 0.00000000
|
|
0.00000000 0.00000000 0.00001920
|
|
|
|
VDW KERNEL stress
|
|
-0.00006367 0.00000000 0.00000000
|
|
0.00000000 -0.00006366 0.00000000
|
|
0.00000000 0.00000000 -0.00054726
|
|
|
|
VDW ALL stress
|
|
0.00004630 -0.00000001 0.00000000
|
|
-0.00000001 0.00004628 0.00000000
|
|
0.00000000 0.00000000 0.00052805
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 27.75
|
|
0.00028091 0.00000000 0.00000000 41.32 0.00 0.00
|
|
0.00000000 0.00028091 0.00000000 0.00 41.32 0.00
|
|
0.00000000 0.00000000 0.00000407 0.00 0.00 0.60
|
|
|
|
|
|
number of scf cycles = 6
|
|
number of bfgs steps = 5
|
|
|
|
enthalpy old = -45.8817508846 Ry
|
|
enthalpy new = -45.8819410873 Ry
|
|
|
|
CASE: enthalpy_new < enthalpy_old
|
|
|
|
new trust radius = 0.0042575895 bohr
|
|
new conv_thr = 0.0000000010 Ry
|
|
|
|
new unit-cell volume = 247.06020 a.u.^3 ( 36.61054 Ang^3 )
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.853577863
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
C 0.000000000 0.000000000 0.000000000
|
|
C 0.000000000 0.577350269 0.000000000
|
|
C 0.000000000 0.000000000 1.426788931
|
|
C 0.500000000 0.288675135 1.426788931
|
|
|
|
|
|
|
|
Writing output data file graphite.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
NEW k-points:
|
|
k( 1) = ( 0.1250000 0.2165064 0.0438047), wk = 0.1250000
|
|
k( 2) = ( 0.1250000 0.2165064 0.1314140), wk = 0.1250000
|
|
k( 3) = ( 0.1250000 0.5051815 0.0438047), wk = 0.2500000
|
|
k( 4) = ( 0.1250000 0.5051815 0.1314140), wk = 0.2500000
|
|
k( 5) = ( 0.1250000 -0.3608439 0.0438047), wk = 0.2500000
|
|
k( 6) = ( 0.1250000 -0.3608439 0.1314140), wk = 0.2500000
|
|
k( 7) = ( 0.1250000 -0.0721688 0.0438047), wk = 0.1250000
|
|
k( 8) = ( 0.1250000 -0.0721688 0.1314140), wk = 0.1250000
|
|
k( 9) = ( 0.3750000 0.6495191 0.0438047), wk = 0.1250000
|
|
k( 10) = ( 0.3750000 0.6495191 0.1314140), wk = 0.1250000
|
|
k( 11) = ( 0.3750000 -0.2165064 0.0438047), wk = 0.1250000
|
|
k( 12) = ( 0.3750000 -0.2165064 0.1314140), wk = 0.1250000
|
|
extrapolated charge 16.02151, renormalised to 16.00000
|
|
|
|
total cpu time spent up to now is 16.25 secs
|
|
|
|
per-process dynamical memory: 26.1 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
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.41E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 16.61 secs
|
|
|
|
total energy = -45.88192539 Ry
|
|
Harris-Foulkes estimate = -45.86619890 Ry
|
|
estimated scf accuracy < 0.00000877 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.48E-08, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 16.87 secs
|
|
|
|
total energy = -45.88194840 Ry
|
|
Harris-Foulkes estimate = -45.88195273 Ry
|
|
estimated scf accuracy < 0.00001274 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.48E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 17.08 secs
|
|
|
|
total energy = -45.88194724 Ry
|
|
Harris-Foulkes estimate = -45.88194889 Ry
|
|
estimated scf accuracy < 0.00000348 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.18E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 17.32 secs
|
|
|
|
total energy = -45.88194783 Ry
|
|
Harris-Foulkes estimate = -45.88194802 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.67E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 17.56 secs
|
|
|
|
total energy = -45.88194784 Ry
|
|
Harris-Foulkes estimate = -45.88194786 Ry
|
|
estimated scf accuracy < 1.2E-09 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.56E-12, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 17.79 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0438 ( 646 PWs) bands (ev):
|
|
|
|
-11.9966 -11.8171 -0.4108 0.1892 0.2147 0.9512 1.2665 1.2842
|
|
|
|
k = 0.1250 0.2165 0.1314 ( 654 PWs) bands (ev):
|
|
|
|
-11.9455 -11.8712 -0.0530 0.1965 0.2077 0.5059 1.2714 1.2787
|
|
|
|
k = 0.1250 0.5052 0.0438 ( 662 PWs) bands (ev):
|
|
|
|
-8.4814 -8.3496 -5.5700 -5.4725 -1.0097 -0.9625 3.5578 4.4238
|
|
|
|
k = 0.1250 0.5052 0.1314 ( 662 PWs) bands (ev):
|
|
|
|
-8.4435 -8.3890 -5.5420 -5.5016 -0.9961 -0.9765 3.8054 4.1652
|
|
|
|
k = 0.1250-0.3608 0.0438 ( 661 PWs) bands (ev):
|
|
|
|
-10.5502 -10.3888 -2.5865 -2.5204 -0.2423 -0.2032 1.3090 2.5464
|
|
|
|
k = 0.1250-0.3608 0.1314 ( 657 PWs) bands (ev):
|
|
|
|
-10.5041 -10.4373 -2.5673 -2.5399 -0.2311 -0.2148 1.6379 2.1462
|
|
|
|
k = 0.1250-0.0722 0.0438 ( 639 PWs) bands (ev):
|
|
|
|
-12.7317 -12.5430 -1.3019 0.1105 1.9702 1.9978 2.6364 2.6560
|
|
|
|
k = 0.1250-0.0722 0.1314 ( 635 PWs) bands (ev):
|
|
|
|
-12.6780 -12.5999 -0.9322 -0.3532 1.9782 1.9896 2.6423 2.6504
|
|
|
|
k = 0.3750 0.6495 0.0438 ( 647 PWs) bands (ev):
|
|
|
|
-6.8890 -6.8254 -5.9725 -5.9465 -3.2747 -3.2143 5.2543 5.7290
|
|
|
|
k = 0.3750 0.6495 0.1314 ( 662 PWs) bands (ev):
|
|
|
|
-6.8690 -6.8425 -5.9674 -5.9565 -3.2578 -3.2327 5.4253 5.6284
|
|
|
|
k = 0.3750-0.2165 0.0438 ( 658 PWs) bands (ev):
|
|
|
|
-9.8409 -9.6884 -4.2699 -4.1786 0.3394 0.3699 2.0975 3.2293
|
|
|
|
k = 0.3750-0.2165 0.1314 ( 656 PWs) bands (ev):
|
|
|
|
-9.7973 -9.7341 -4.2435 -4.2058 0.3483 0.3609 2.4029 2.8691
|
|
|
|
! total energy = -45.88194785 Ry
|
|
Harris-Foulkes estimate = -45.88194784 Ry
|
|
estimated scf accuracy < 3.2E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -14.82920128 Ry
|
|
hartree contribution = 15.15693171 Ry
|
|
xc contribution = -14.42193085 Ry
|
|
ewald contribution = -31.78774743 Ry
|
|
- averaged Fock potential = 0.00000000 Ry
|
|
+ Fock energy = 0.00000000 Ry
|
|
|
|
convergence has been achieved in 6 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
|
|
0.00001738 0.00000000 0.00000000
|
|
0.00000001 0.00001738 0.00000000
|
|
0.00000000 0.00000000 0.00001926
|
|
|
|
VDW KERNEL stress
|
|
-0.00006358 0.00000000 0.00000000
|
|
0.00000000 -0.00006358 0.00000000
|
|
0.00000000 0.00000000 -0.00054729
|
|
|
|
VDW ALL stress
|
|
0.00004621 -0.00000001 0.00000000
|
|
-0.00000001 0.00004619 0.00000000
|
|
0.00000000 0.00000000 0.00052802
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 27.57
|
|
0.00028070 0.00000000 0.00000000 41.29 0.00 0.00
|
|
0.00000000 0.00028070 0.00000000 0.00 41.29 0.00
|
|
0.00000000 0.00000000 0.00000088 0.00 0.00 0.13
|
|
|
|
Begin final coordinates
|
|
new unit-cell volume = 247.06020 a.u.^3 ( 36.61054 Ang^3 )
|
|
|
|
CELL_PARAMETERS (alat= 4.64117000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 2.853577863
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
C 0.000000000 0.000000000 0.000000000
|
|
C 0.000000000 0.577350269 0.000000000
|
|
C 0.000000000 0.000000000 1.426788931
|
|
C 0.500000000 0.288675135 1.426788931
|
|
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 2502 285 1367
|
|
max 67 16 47 2505 288 1383
|
|
265 61 187 10017 1143 5489
|
|
|
|
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (a_0) = 4.6412 a.u.
|
|
unit-cell volume = 247.0602 (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 2.853578 )
|
|
|
|
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 0.350437 )
|
|
|
|
|
|
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 1.4267889 )
|
|
4 C tau( 4) = ( 0.5000000 0.2886751 1.4267889 )
|
|
|
|
number of k points= 12
|
|
cart. coord. in units 2pi/a_0
|
|
k( 1) = ( 0.1250000 0.2165064 0.0438047), wk = 0.1250000
|
|
k( 2) = ( 0.1250000 0.2165064 0.1314140), wk = 0.1250000
|
|
k( 3) = ( 0.1250000 0.5051815 0.0438047), wk = 0.2500000
|
|
k( 4) = ( 0.1250000 0.5051815 0.1314140), wk = 0.2500000
|
|
k( 5) = ( 0.1250000 -0.3608439 0.0438047), wk = 0.2500000
|
|
k( 6) = ( 0.1250000 -0.3608439 0.1314140), wk = 0.2500000
|
|
k( 7) = ( 0.1250000 -0.0721688 0.0438047), wk = 0.1250000
|
|
k( 8) = ( 0.1250000 -0.0721688 0.1314140), wk = 0.1250000
|
|
k( 9) = ( 0.3750000 0.6495191 0.0438047), wk = 0.1250000
|
|
k( 10) = ( 0.3750000 0.6495191 0.1314140), wk = 0.1250000
|
|
k( 11) = ( 0.3750000 -0.2165064 0.0438047), wk = 0.1250000
|
|
k( 12) = ( 0.3750000 -0.2165064 0.1314140), wk = 0.1250000
|
|
|
|
G cutoff = 98.2127 ( 10017 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 ( 185, 8)
|
|
NL pseudopotentials 0.09 Mb ( 185, 32)
|
|
Each V/rho on FFT grid 0.09 Mb ( 6000)
|
|
Each G-vector array 0.02 Mb ( 2505)
|
|
G-vector shells 0.00 Mb ( 548)
|
|
Largest temporary arrays est. size (Mb) dimensions
|
|
Auxiliary wavefunctions 0.09 Mb ( 185, 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 18.73 secs
|
|
|
|
per-process dynamical memory: 26.1 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 5.9
|
|
|
|
total cpu time spent up to now is 19.12 secs
|
|
|
|
total energy = -45.81450952 Ry
|
|
Harris-Foulkes estimate = -46.06540011 Ry
|
|
estimated scf accuracy < 0.44605658 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 19.35 secs
|
|
|
|
total energy = -45.88120827 Ry
|
|
Harris-Foulkes estimate = -45.88012080 Ry
|
|
estimated scf accuracy < 0.00572581 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.58E-05, avg # of iterations = 2.1
|
|
|
|
total cpu time spent up to now is 19.57 secs
|
|
|
|
total energy = -45.88211907 Ry
|
|
Harris-Foulkes estimate = -45.88192235 Ry
|
|
estimated scf accuracy < 0.00038570 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 19.79 secs
|
|
|
|
total energy = -45.88216487 Ry
|
|
Harris-Foulkes estimate = -45.88216093 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 20.05 secs
|
|
|
|
total energy = -45.88216685 Ry
|
|
Harris-Foulkes estimate = -45.88216689 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.54E-10, avg # of iterations = 3.4
|
|
|
|
total cpu time spent up to now is 20.31 secs
|
|
|
|
total energy = -45.88216688 Ry
|
|
Harris-Foulkes estimate = -45.88216690 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.54E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 20.54 secs
|
|
|
|
total energy = -45.88216686 Ry
|
|
Harris-Foulkes estimate = -45.88216689 Ry
|
|
estimated scf accuracy < 2.1E-09 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.30E-11, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 20.76 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.2165 0.0438 ( 678 PWs) bands (ev):
|
|
|
|
-11.9961 -11.8166 -0.4110 0.1896 0.2151 0.9509 1.2669 1.2845
|
|
|
|
k = 0.1250 0.2165 0.1314 ( 681 PWs) bands (ev):
|
|
|
|
-11.9450 -11.8707 -0.0534 0.1969 0.2081 0.5057 1.2718 1.2791
|
|
|
|
k = 0.1250 0.5052 0.0438 ( 689 PWs) bands (ev):
|
|
|
|
-8.4808 -8.3491 -5.5695 -5.4720 -1.0093 -0.9622 3.5575 4.4237
|
|
|
|
k = 0.1250 0.5052 0.1314 ( 693 PWs) bands (ev):
|
|
|
|
-8.4430 -8.3884 -5.5416 -5.5012 -0.9957 -0.9761 3.8052 4.1651
|
|
|
|
k = 0.1250-0.3608 0.0438 ( 689 PWs) bands (ev):
|
|
|
|
-10.5497 -10.3883 -2.5861 -2.5199 -0.2419 -0.2028 1.3087 2.5461
|
|
|
|
k = 0.1250-0.3608 0.1314 ( 688 PWs) bands (ev):
|
|
|
|
-10.5036 -10.4368 -2.5669 -2.5395 -0.2307 -0.2144 1.6376 2.1461
|
|
|
|
k = 0.1250-0.0722 0.0438 ( 670 PWs) bands (ev):
|
|
|
|
-12.7312 -12.5424 -1.3021 0.1102 1.9706 1.9981 2.6369 2.6564
|
|
|
|
k = 0.1250-0.0722 0.1314 ( 662 PWs) bands (ev):
|
|
|
|
-12.6776 -12.5994 -0.9323 -0.3536 1.9787 1.9900 2.6426 2.6507
|
|
|
|
k = 0.3750 0.6495 0.0438 ( 690 PWs) bands (ev):
|
|
|
|
-6.8885 -6.8249 -5.9721 -5.9461 -3.2744 -3.2140 5.2539 5.7287
|
|
|
|
k = 0.3750 0.6495 0.1314 ( 685 PWs) bands (ev):
|
|
|
|
-6.8684 -6.8420 -5.9669 -5.9560 -3.2573 -3.2323 5.4251 5.6282
|
|
|
|
k = 0.3750-0.2165 0.0438 ( 688 PWs) bands (ev):
|
|
|
|
-9.8403 -9.6880 -4.2694 -4.1782 0.3398 0.3703 2.0971 3.2290
|
|
|
|
k = 0.3750-0.2165 0.1314 ( 685 PWs) bands (ev):
|
|
|
|
-9.7967 -9.7337 -4.2431 -4.2053 0.3487 0.3613 2.4027 2.8689
|
|
|
|
! total energy = -45.88216686 Ry
|
|
Harris-Foulkes estimate = -45.88216686 Ry
|
|
estimated scf accuracy < 3.7E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -14.82981884 Ry
|
|
hartree contribution = 15.15738744 Ry
|
|
xc contribution = -14.42198804 Ry
|
|
ewald contribution = -31.78774742 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
|
|
0.00001737 0.00000000 0.00000000
|
|
0.00000001 0.00001738 0.00000000
|
|
0.00000000 0.00000000 0.00001925
|
|
|
|
VDW KERNEL stress
|
|
-0.00006359 0.00000000 0.00000000
|
|
0.00000000 -0.00006358 0.00000000
|
|
0.00000000 0.00000000 -0.00054730
|
|
|
|
VDW ALL stress
|
|
0.00004621 -0.00000001 0.00000000
|
|
-0.00000001 0.00004620 0.00000000
|
|
0.00000000 0.00000000 0.00052805
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 29.15
|
|
0.00028469 0.00000000 0.00000000 41.88 0.00 0.00
|
|
0.00000000 0.00028469 0.00000000 0.00 41.88 0.00
|
|
0.00000000 0.00000000 0.00002500 0.00 0.00 3.68
|
|
|
|
|
|
Writing output data file graphite.save
|
|
|
|
init_run : 0.43s CPU 0.47s WALL ( 2 calls)
|
|
electrons : 13.83s CPU 14.89s WALL ( 8 calls)
|
|
update_pot : 0.79s CPU 0.89s WALL ( 7 calls)
|
|
forces : 0.31s CPU 0.31s WALL ( 8 calls)
|
|
stress : 1.51s CPU 1.51s WALL ( 8 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.16s CPU 0.17s WALL ( 2 calls)
|
|
potinit : 0.14s CPU 0.14s WALL ( 2 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 8.09s CPU 8.25s WALL ( 62 calls)
|
|
sum_band : 1.67s CPU 1.71s WALL ( 62 calls)
|
|
v_of_rho : 3.86s CPU 3.88s WALL ( 70 calls)
|
|
newd : 0.42s CPU 0.42s WALL ( 70 calls)
|
|
mix_rho : 0.06s CPU 0.06s WALL ( 62 calls)
|
|
vdW_energy : 1.31s CPU 1.31s WALL ( 70 calls)
|
|
vdW_ffts : 0.93s CPU 0.94s WALL ( 156 calls)
|
|
vdW_v : 0.83s CPU 0.84s WALL ( 70 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.14s CPU 0.13s WALL ( 1704 calls)
|
|
cegterg : 7.81s CPU 7.88s WALL ( 744 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 6.32s CPU 6.38s WALL ( 2567 calls)
|
|
s_psi : 0.26s CPU 0.25s WALL ( 2567 calls)
|
|
g_psi : 0.03s CPU 0.04s WALL ( 1799 calls)
|
|
cdiaghg : 0.53s CPU 0.52s WALL ( 2459 calls)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.24s CPU 0.26s WALL ( 2567 calls)
|
|
|
|
General routines
|
|
calbec : 0.57s CPU 0.55s WALL ( 3503 calls)
|
|
fft : 1.25s CPU 1.27s WALL ( 4280 calls)
|
|
ffts : 0.04s CPU 0.03s WALL ( 132 calls)
|
|
fftw : 6.15s CPU 6.20s WALL ( 40716 calls)
|
|
interpolate : 0.09s CPU 0.08s WALL ( 132 calls)
|
|
davcio : 0.02s CPU 0.13s WALL ( 2448 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 1.57s CPU 1.61s WALL ( 45128 calls)
|
|
EXX routines
|
|
|
|
PWSCF : 17.61s CPU 21.33s WALL
|
|
|
|
|
|
This run was terminated on: 15:58:48 2Feb2011
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|