mirror of https://gitlab.com/QEF/q-e.git
319 lines
14 KiB
Plaintext
319 lines
14 KiB
Plaintext
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Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12:28:52
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Serial version
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Reading input from xdm.in
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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file C.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized
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gamma-point specific algorithms are used
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 301 109 31 10915 2349 287
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Tot 151 55 16
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bravais-lattice index = 4
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lattice parameter (alat) = 4.6600 a.u.
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unit-cell volume = 227.8567 (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= 12
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kinetic-energy cutoff = 18.0000 Ry
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charge density cutoff = 200.0000 Ry
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convergence threshold = 1.0E-06
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mixing beta = 0.5000
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number of iterations used = 20 plain mixing
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Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
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celldm(1)= 4.660000 celldm(2)= 0.000000 celldm(3)= 2.600000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( -0.500000 0.866025 0.000000 )
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a(3) = ( 0.000000 0.000000 2.600000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.577350 -0.000000 )
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b(2) = ( 0.000000 1.154701 0.000000 )
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b(3) = ( 0.000000 -0.000000 0.384615 )
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PseudoPot. # 1 for C read from file:
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/home/fs395/scratch/QE/espresso/test-suite/..//pseudo/C.pbe-n-kjpaw_psl.0.1.UPF
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MD5 check sum: c849119b86527ef673bbe9c4f1f1b6ab
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Pseudo is Projector augmented-wave + core cor, Zval = 4.0
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Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
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Shape of augmentation charge: BESSEL
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Using radial grid of 1073 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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C 4.00 12.00000 C( 1.00)
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8 Sym. Ops., with inversion, found ( 4 have fractional translation)
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Cartesian axes
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site n. atom positions (alat units)
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1 C tau( 1) = ( -0.5000000 0.8660254 1.9500000 )
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2 C tau( 2) = ( 0.5000050 0.2886722 1.9500000 )
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3 C tau( 3) = ( -0.5000000 0.8660254 0.6500000 )
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4 C tau( 4) = ( -0.0000050 0.5773532 0.6500000 )
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number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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Dense grid: 5458 G-vectors FFT dimensions: ( 24, 24, 60)
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Smooth grid: 1175 G-vectors FFT dimensions: ( 15, 15, 36)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.03 Mb ( 144, 12)
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NL pseudopotentials 0.07 Mb ( 144, 32)
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Each V/rho on FFT grid 0.53 Mb ( 34560)
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Each G-vector array 0.04 Mb ( 5458)
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G-vector shells 0.00 Mb ( 616)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.05 Mb ( 144, 48)
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Each subspace H/S matrix 0.02 Mb ( 48, 48)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 32, 12)
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Arrays for rho mixing 10.55 Mb ( 34560, 20)
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Check: negative/imaginary core charge= -0.000011 0.000000
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Initial potential from superposition of free atoms
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starting charge 15.99983, renormalised to 16.00000
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Starting wfc are 16 randomized atomic wfcs
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total cpu time spent up to now is 0.7 secs
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per-process dynamical memory: 6.7 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 18.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 3.0
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total cpu time spent up to now is 1.0 secs
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total energy = -70.75696246 Ry
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Harris-Foulkes estimate = -70.93981621 Ry
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estimated scf accuracy < 0.53772235 Ry
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iteration # 2 ecut= 18.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 3.36E-03, avg # of iterations = 1.0
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total cpu time spent up to now is 1.3 secs
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total energy = -70.74797408 Ry
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Harris-Foulkes estimate = -70.77687693 Ry
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estimated scf accuracy < 0.08906399 Ry
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iteration # 3 ecut= 18.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 5.57E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 1.6 secs
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total energy = -70.75427887 Ry
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Harris-Foulkes estimate = -70.75473766 Ry
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estimated scf accuracy < 0.00241122 Ry
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iteration # 4 ecut= 18.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 1.51E-05, avg # of iterations = 2.0
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total cpu time spent up to now is 1.8 secs
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total energy = -70.75443837 Ry
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Harris-Foulkes estimate = -70.75445713 Ry
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estimated scf accuracy < 0.00003810 Ry
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iteration # 5 ecut= 18.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 2.38E-07, avg # of iterations = 9.0
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total cpu time spent up to now is 2.1 secs
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total energy = -70.74792325 Ry
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Harris-Foulkes estimate = -70.74792324 Ry
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estimated scf accuracy < 0.00000142 Ry
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iteration # 6 ecut= 18.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 8.85E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 2.4 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 144 PWs) bands (ev):
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-12.2285 -11.8060 -0.1530 1.9646 6.9306 6.9308 7.9258 7.9259
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12.2469 18.3083 18.3089 18.9456
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the Fermi energy is 8.1765 ev
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* XDM dispersion
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a1 = 0.327500
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a2 (ang) = 2.767300
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a2 (bohr) = 5.229439
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+ Volumes and moments
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# All results in atomic units (Hartree,bohr)
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# i V Vfree M1 M2 M3
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1 3.502570E+01 3.899308E+01 3.018403E+00 3.883027E+01 7.140367E+02
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2 3.502051E+01 3.899308E+01 3.030460E+00 3.886995E+01 7.135457E+02
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3 3.502564E+01 3.899308E+01 3.018407E+00 3.883029E+01 7.140367E+02
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4 3.502047E+01 3.899308E+01 3.030458E+00 3.886997E+01 7.135459E+02
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+ Dispersion coefficients
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# All results in atomic units (Hartree,bohr).
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# i j C6 C8 C10 Rc Rvdw
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1 1 1.610111E+01 6.213985E+02 2.642716E+04 6.366254E+00 7.314387E+00
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2 1 1.613200E+01 6.216692E+02 2.640908E+04 6.362124E+00 7.313035E+00
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2 2 1.616303E+01 6.219413E+02 2.639104E+04 6.357992E+00 7.311682E+00
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3 1 1.610111E+01 6.213981E+02 2.642714E+04 6.366253E+00 7.314387E+00
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3 2 1.613200E+01 6.216689E+02 2.640906E+04 6.362123E+00 7.313034E+00
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3 3 1.610111E+01 6.213978E+02 2.642712E+04 6.366252E+00 7.314387E+00
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4 1 1.613199E+01 6.216690E+02 2.640907E+04 6.362126E+00 7.313035E+00
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4 2 1.616301E+01 6.219411E+02 2.639103E+04 6.357994E+00 7.311682E+00
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4 3 1.613199E+01 6.216686E+02 2.640905E+04 6.362124E+00 7.313035E+00
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4 4 1.616300E+01 6.219408E+02 2.639103E+04 6.357995E+00 7.311682E+00
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+ van der Waals energies, forces and stresses (Ry,bohr)
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Evdw(total,Ry) = -3.716185694926E-02
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Evdw(C6,Ry) = -1.857211334124E-02
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Evdw(C8,Ry) = -1.079408362252E-02
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Evdw(C10,Ry) = -7.795659985495E-03
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Fvdw (001,Ry/bohr) = 1.076050517253E-09 -6.212580410888E-10 3.113826143617E-19
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Fvdw (002,Ry/bohr) = -8.314769489572E-10 4.800534384154E-10 2.639110339744E-19
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Fvdw (003,Ry/bohr) = -1.008476746592E-09 5.822443125410E-10 -2.149648891964E-20
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Fvdw (004,Ry/bohr) = 7.639031773011E-10 -4.410397067912E-10 1.241554582658E-19
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sigma_vdw (Ry/bohr**3) = -1.671678619648E-04 3.653079666431E-11 6.819010926240E-22
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3.653079666431E-11 -1.671678197827E-04 2.177868983706E-22
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6.819010926240E-22 2.177868983706E-22 -1.954498798977E-04
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sigma_vdw (GPa) = -2.459123736451E+00 5.373864816645E-07 1.003110970658E-17
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5.373864816645E-07 -2.459123115930E+00 3.203755344935E-18
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1.003110970658E-17 3.203755344935E-18 -2.875166514028E+00
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! total energy = -70.78508555 Ry
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Harris-Foulkes estimate = -70.78508533 Ry
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estimated scf accuracy < 0.00000024 Ry
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total all-electron energy = -301.841492 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -4.01450216 Ry
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hartree contribution = 12.15493336 Ry
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xc contribution = -16.66359122 Ry
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ewald contribution = -35.87244982 Ry
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Dispersion XDM Correction = -0.03716186 Ry
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one-center paw contrib. = -26.35883785 Ry
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smearing contrib. (-TS) = 0.00652398 Ry
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convergence has been achieved in 6 iterations
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Forces acting on atoms (Ry/au):
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atom 1 type 1 force = 0.00002656 -0.00001534 0.00000000
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atom 2 type 1 force = -0.00002956 0.00001707 0.00000000
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atom 3 type 1 force = -0.00002656 0.00001534 0.00000000
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atom 4 type 1 force = 0.00002956 -0.00001707 0.00000000
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Total force = 0.000065 Total SCF correction = 0.000080
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SCF correction compared to forces is large: reduce conv_thr to get better values
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entering subroutine stress ...
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total stress (Ry/bohr**3) (kbar) P=-2730.14
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-0.01813130 -0.00000035 0.00000000 -2667.21 -0.05 0.00
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-0.00000035 -0.01813170 0.00000000 -0.05 -2667.26 0.00
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0.00000000 0.00000000 -0.01941433 0.00 0.00 -2855.95
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Writing output data file pwscf.save
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init_run : 0.51s CPU 0.53s WALL ( 1 calls)
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electrons : 4.81s CPU 4.82s WALL ( 1 calls)
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forces : 0.09s CPU 0.09s WALL ( 1 calls)
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stress : 0.18s CPU 0.18s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
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potinit : 0.27s CPU 0.28s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.04s CPU 0.04s WALL ( 6 calls)
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sum_band : 0.08s CPU 0.09s WALL ( 6 calls)
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v_of_rho : 0.21s CPU 0.21s WALL ( 7 calls)
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newd : 0.03s CPU 0.04s WALL ( 7 calls)
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PAW_pot : 1.56s CPU 1.58s WALL ( 7 calls)
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mix_rho : 0.02s CPU 0.02s WALL ( 6 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 13 calls)
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regterg : 0.03s CPU 0.03s WALL ( 6 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 6 calls)
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addusdens : 0.03s CPU 0.03s WALL ( 6 calls)
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Called by *egterg:
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h_psi : 0.02s CPU 0.02s WALL ( 26 calls)
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s_psi : 0.00s CPU 0.00s WALL ( 26 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 19 calls)
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rdiaghg : 0.01s CPU 0.01s WALL ( 25 calls)
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Called by h_psi:
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add_vuspsi : 0.00s CPU 0.00s WALL ( 26 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 37 calls)
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fft : 0.15s CPU 0.15s WALL ( 171 calls)
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ffts : 0.00s CPU 0.00s WALL ( 19 calls)
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fftw : 0.03s CPU 0.03s WALL ( 350 calls)
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interpolate : 0.02s CPU 0.02s WALL ( 19 calls)
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davcio : 0.00s CPU 0.00s WALL ( 1 calls)
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PWSCF : 5.77s CPU 5.83s WALL
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This run was terminated on: 12:28:58 8Jan2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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