mirror of https://gitlab.com/QEF/q-e.git
811 lines
28 KiB
Plaintext
811 lines
28 KiB
Plaintext
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Program PWSCF v.4.1 starts on 9Sep2009 at 13: 0:10
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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 acknowledge
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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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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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file N.pbe-paw_kj.UPF: wavefunction(s) 2P renormalized
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gamma-point specific algorithms are used
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bravais-lattice index = 1
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lattice parameter (a_0) = 12.0000 a.u.
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unit-cell volume = 1728.0000 (a.u.)^3
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number of atoms/cell = 5
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number of atomic types = 2
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number of electrons = 8.00
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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 = 120.0000 Ry
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convergence threshold = 1.0E-07
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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 = SLA PW PBX PBC (1434)
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nstep = 50
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celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
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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) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for N read from file N.pbe-paw_kj.UPF
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Pseudo is Projector augmented-wave + core cor, Zval = 5.0
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Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
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Shape of augmentation charge: BESSEL
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Using radial grid of 1085 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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PseudoPot. # 2 for H read from file H.pbe-paw_kj.UPF
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Pseudo is Projector augmented-wave, Zval = 1.0
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Generated using "atomic" code by A. Dal Corso (espresso distribution)
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Shape of augmentation charge: PSQ
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Using radial grid of 929 points, 2 beta functions with:
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l(1) = 0
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l(2) = 0
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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N 5.00 1.00000 N( 1.00)
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H 1.00 1.00000 H( 1.00)
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24 Sym.Ops. (no inversion)
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Cartesian axes
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site n. atom positions (a_0 units)
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1 N tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 H tau( 2) = ( 0.0833333 0.0833333 0.0833333 )
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3 H tau( 3) = ( -0.0833333 -0.0833333 0.0833333 )
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4 H tau( 4) = ( -0.0833333 0.0833333 -0.0833333 )
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5 H tau( 5) = ( 0.0833333 -0.0833333 -0.0833333 )
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number of k points= 1
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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G cutoff = 437.7075 ( 19201 G-vectors) FFT grid: ( 45, 45, 45)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.29 Mb ( 2401, 8)
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NL pseudopotentials 0.59 Mb ( 2401, 16)
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Each V/rho on FFT grid 1.39 Mb ( 91125)
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Each G-vector array 0.15 Mb ( 19201)
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G-vector shells 0.00 Mb ( 368)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.59 Mb ( 2401, 32)
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Each subspace H/S matrix 0.01 Mb ( 32, 32)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 16, 8)
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Arrays for rho mixing 11.12 Mb ( 91125, 8)
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alpha, beta MT = 2.00000000000000 0.250000000000000
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Check: negative/imaginary core charge= -0.000005 0.000000
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.000542
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starting charge 8.99996, renormalised to 8.00000
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negative rho (up, down): 0.482E-03 0.000E+00
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Starting wfc are 8 atomic wfcs
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total cpu time spent up to now is 3.82 secs
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per-process dynamical memory: 13.9 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-02, avg # of iterations = 3.0
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negative rho (up, down): 0.310E-02 0.000E+00
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total cpu time spent up to now is 5.35 secs
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total energy = -31.58206331 Ry
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Harris-Foulkes estimate = -33.30200371 Ry
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estimated scf accuracy < 2.27208689 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 = 1.00E-02, avg # of iterations = 2.0
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negative rho (up, down): 0.580E-02 0.000E+00
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total cpu time spent up to now is 6.80 secs
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total energy = -32.20646497 Ry
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Harris-Foulkes estimate = -32.59234171 Ry
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estimated scf accuracy < 0.68171557 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 = 8.52E-03, avg # of iterations = 2.0
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negative rho (up, down): 0.125E-01 0.000E+00
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total cpu time spent up to now is 8.22 secs
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total energy = -32.33989299 Ry
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Harris-Foulkes estimate = -32.34663808 Ry
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estimated scf accuracy < 0.01270933 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 = 1.59E-04, avg # of iterations = 5.0
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negative rho (up, down): 0.104E-01 0.000E+00
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total cpu time spent up to now is 9.94 secs
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total energy = -32.34426567 Ry
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Harris-Foulkes estimate = -32.34495066 Ry
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estimated scf accuracy < 0.00148415 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 = 1.86E-05, avg # of iterations = 3.0
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negative rho (up, down): 0.108E-01 0.000E+00
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total cpu time spent up to now is 11.46 secs
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total energy = -32.34433067 Ry
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Harris-Foulkes estimate = -32.34434514 Ry
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estimated scf accuracy < 0.00003079 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 = 3.85E-07, avg # of iterations = 4.0
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negative rho (up, down): 0.109E-01 0.000E+00
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total cpu time spent up to now is 13.19 secs
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total energy = -32.34434239 Ry
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Harris-Foulkes estimate = -32.34435583 Ry
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estimated scf accuracy < 0.00003060 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 = 3.82E-07, avg # of iterations = 1.0
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negative rho (up, down): 0.109E-01 0.000E+00
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total cpu time spent up to now is 14.66 secs
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total energy = -32.34434546 Ry
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Harris-Foulkes estimate = -32.34434556 Ry
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estimated scf accuracy < 0.00000035 Ry
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iteration # 8 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 4.34E-09, avg # of iterations = 3.0
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negative rho (up, down): 0.109E-01 0.000E+00
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total cpu time spent up to now is 16.08 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
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-33.6495 -22.3917 -22.3917 -22.3917 -7.0409 -3.7176 -3.7176 -3.7176
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highest occupied, lowest unoccupied level (ev): -22.3917 -7.0409
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! total energy = -32.34434571 Ry
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Harris-Foulkes estimate = -32.34434573 Ry
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estimated scf accuracy < 0.00000005 Ry
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total all-electron energy = -113.643147 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -82.06710299 Ry
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hartree contribution = 38.91733313 Ry
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xc contribution = -8.21270071 Ry
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ewald contribution = 27.33665144 Ry
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one-center paw contrib. = -8.31852658 Ry
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convergence has been achieved in 8 iterations
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Forces acting on atoms (Ry/au):
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negative rho (up, down): 0.109E-01 0.000E+00
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atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
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atom 2 type 2 force = 0.15456333 0.15456333 0.15456333
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atom 3 type 2 force = -0.15456333 -0.15456333 0.15456333
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atom 4 type 2 force = -0.15456333 0.15456333 -0.15456333
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atom 5 type 2 force = 0.15456333 -0.15456333 -0.15456333
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Total force = 0.535423 Total SCF correction = 0.000098
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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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energy new = -32.3443457065 Ry
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new trust radius = 0.5000000000 bohr
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new conv_thr = 0.0000001000 Ry
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ATOMIC_POSITIONS (bohr)
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N 0.000000000 0.000000000 0.000000000 0 0 0
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H 1.144337567 1.144337567 1.144337567
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H -1.144337567 -1.144337567 1.144337567
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H -1.144337567 1.144337567 -1.144337567
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H 1.144337567 -1.144337567 -1.144337567
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Writing output data file NH4+.save
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Check: negative starting charge= -0.000542
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NEW-OLD atomic charge density approx. for the potential
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Check: negative/imaginary core charge= -0.000005 0.000000
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Check: negative starting charge= -0.000597
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negative rho (up, down): 0.481E-02 0.000E+00
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total cpu time spent up to now is 18.24 secs
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per-process dynamical memory: 14.5 Mb
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alpha, beta MT = 2.00000000000000 0.250000000000000
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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 = 13.0
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negative rho (up, down): 0.593E-02 0.000E+00
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total cpu time spent up to now is 20.73 secs
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total energy = -32.41532573 Ry
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Harris-Foulkes estimate = -32.47233648 Ry
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estimated scf accuracy < 0.08622993 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 = 1.08E-03, avg # of iterations = 2.0
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negative rho (up, down): 0.631E-02 0.000E+00
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total cpu time spent up to now is 22.14 secs
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total energy = -32.43834114 Ry
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Harris-Foulkes estimate = -32.46666709 Ry
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estimated scf accuracy < 0.05446391 Ry
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iteration # 3 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.81E-04, avg # of iterations = 1.0
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negative rho (up, down): 0.745E-02 0.000E+00
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total cpu time spent up to now is 23.51 secs
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total energy = -32.44942103 Ry
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Harris-Foulkes estimate = -32.44935352 Ry
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estimated scf accuracy < 0.00027428 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 = 3.43E-06, avg # of iterations = 3.0
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negative rho (up, down): 0.745E-02 0.000E+00
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total cpu time spent up to now is 25.10 secs
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total energy = -32.44967080 Ry
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Harris-Foulkes estimate = -32.44967866 Ry
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estimated scf accuracy < 0.00004705 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 = 5.88E-07, avg # of iterations = 1.0
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negative rho (up, down): 0.747E-02 0.000E+00
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total cpu time spent up to now is 26.50 secs
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total energy = -32.44966437 Ry
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Harris-Foulkes estimate = -32.44967296 Ry
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estimated scf accuracy < 0.00002045 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 = 2.56E-07, avg # of iterations = 2.0
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negative rho (up, down): 0.745E-02 0.000E+00
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total cpu time spent up to now is 28.02 secs
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total energy = -32.44966890 Ry
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Harris-Foulkes estimate = -32.44966997 Ry
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estimated scf accuracy < 0.00000229 Ry
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iteration # 7 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.86E-08, avg # of iterations = 1.0
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negative rho (up, down): 0.745E-02 0.000E+00
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total cpu time spent up to now is 29.30 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
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-31.3749 -20.6783 -20.6783 -20.6783 -7.4711 -4.6579 -4.6579 -4.6579
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highest occupied, lowest unoccupied level (ev): -20.6783 -7.4711
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! total energy = -32.44966920 Ry
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Harris-Foulkes estimate = -32.44966924 Ry
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estimated scf accuracy < 0.00000006 Ry
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total all-electron energy = -113.748470 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -76.79843485 Ry
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hartree contribution = 36.53847150 Ry
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xc contribution = -7.77529757 Ry
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ewald contribution = 23.88862537 Ry
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one-center paw contrib. = -8.30303365 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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negative rho (up, down): 0.745E-02 0.000E+00
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atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
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atom 2 type 2 force = -0.01178168 -0.01178168 -0.01178168
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atom 3 type 2 force = 0.01178168 0.01178168 -0.01178168
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atom 4 type 2 force = 0.01178168 -0.01178168 0.01178168
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atom 5 type 2 force = -0.01178168 0.01178168 0.01178168
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Total force = 0.040813 Total SCF correction = 0.000112
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number of scf cycles = 2
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number of bfgs steps = 1
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energy old = -32.3443457065 Ry
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energy new = -32.4496691962 Ry
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CASE: energy _new < energy _old
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new trust radius = 0.0354133791 bohr
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new conv_thr = 0.0000001000 Ry
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ATOMIC_POSITIONS (bohr)
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N 0.000000000 0.000000000 0.000000000 0 0 0
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H 1.134114605 1.134114605 1.134114605
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H -1.134114605 -1.134114605 1.134114605
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H -1.134114605 1.134114605 -1.134114605
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H 1.134114605 -1.134114605 -1.134114605
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Writing output data file NH4+.save
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Check: negative starting charge= -0.000597
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NEW-OLD atomic charge density approx. for the potential
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Check: negative/imaginary core charge= -0.000005 0.000000
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Check: negative starting charge= -0.000601
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negative rho (up, down): 0.800E-02 0.000E+00
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total cpu time spent up to now is 31.40 secs
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per-process dynamical memory: 14.5 Mb
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alpha, beta MT = 2.00000000000000 0.250000000000000
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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 = 3.0
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negative rho (up, down): 0.781E-02 0.000E+00
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total cpu time spent up to now is 33.10 secs
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total energy = -32.45052843 Ry
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Harris-Foulkes estimate = -32.45068395 Ry
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estimated scf accuracy < 0.00025416 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 = 3.18E-06, avg # of iterations = 2.0
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negative rho (up, down): 0.777E-02 0.000E+00
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total cpu time spent up to now is 34.51 secs
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total energy = -32.45059260 Ry
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Harris-Foulkes estimate = -32.45066669 Ry
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estimated scf accuracy < 0.00014057 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 = 1.76E-06, avg # of iterations = 2.0
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negative rho (up, down): 0.773E-02 0.000E+00
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total cpu time spent up to now is 35.93 secs
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total energy = -32.45062307 Ry
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Harris-Foulkes estimate = -32.45062276 Ry
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estimated scf accuracy < 0.00000136 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 = 1.70E-08, avg # of iterations = 2.0
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negative rho (up, down): 0.773E-02 0.000E+00
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total cpu time spent up to now is 37.23 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
|
|
|
-31.5229 -20.7909 -20.7909 -20.7909 -7.4308 -4.5818 -4.5818 -4.5818
|
|
|
|
highest occupied, lowest unoccupied level (ev): -20.7909 -7.4308
|
|
|
|
! total energy = -32.45062338 Ry
|
|
Harris-Foulkes estimate = -32.45062338 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
total all-electron energy = -113.749425 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -77.13837433 Ry
|
|
hartree contribution = 36.69058617 Ry
|
|
xc contribution = -7.80300253 Ry
|
|
ewald contribution = 24.10395855 Ry
|
|
one-center paw contrib. = -8.30379125 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
|
|
negative rho (up, down): 0.773E-02 0.000E+00
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = -0.00373688 -0.00373688 -0.00373688
|
|
atom 3 type 2 force = 0.00373688 0.00373688 -0.00373688
|
|
atom 4 type 2 force = 0.00373688 -0.00373688 0.00373688
|
|
atom 5 type 2 force = -0.00373688 0.00373688 0.00373688
|
|
|
|
Total force = 0.012945 Total SCF correction = 0.000046
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 2
|
|
|
|
energy old = -32.4496691962 Ry
|
|
energy new = -32.4506233782 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0164498045 bohr
|
|
new conv_thr = 0.0000000374 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
N 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.129365956 1.129365956 1.129365956
|
|
H -1.129365956 -1.129365956 1.129365956
|
|
H -1.129365956 1.129365956 -1.129365956
|
|
H 1.129365956 -1.129365956 -1.129365956
|
|
|
|
|
|
|
|
Writing output data file NH4+.save
|
|
Check: negative starting charge= -0.000601
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
Check: negative/imaginary core charge= -0.000005 0.000000
|
|
Check: negative starting charge= -0.000602
|
|
|
|
negative rho (up, down): 0.798E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 39.35 secs
|
|
|
|
per-process dynamical memory: 14.5 Mb
|
|
alpha, beta MT = 2.00000000000000 0.250000000000000
|
|
|
|
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
|
|
|
|
negative rho (up, down): 0.791E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 41.01 secs
|
|
|
|
total energy = -32.45070342 Ry
|
|
Harris-Foulkes estimate = -32.45073891 Ry
|
|
estimated scf accuracy < 0.00005767 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.21E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.789E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 42.42 secs
|
|
|
|
total energy = -32.45071821 Ry
|
|
Harris-Foulkes estimate = -32.45073472 Ry
|
|
estimated scf accuracy < 0.00003120 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.90E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.787E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 43.84 secs
|
|
|
|
total energy = -32.45072498 Ry
|
|
Harris-Foulkes estimate = -32.45072490 Ry
|
|
estimated scf accuracy < 0.00000029 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.68E-09, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 0.787E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 45.18 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
|
|
|
-31.5927 -20.8442 -20.8442 -20.8442 -7.4133 -4.5470 -4.5470 -4.5470
|
|
|
|
highest occupied, lowest unoccupied level (ev): -20.8442 -7.4133
|
|
|
|
! total energy = -32.45072505 Ry
|
|
Harris-Foulkes estimate = -32.45072505 Ry
|
|
estimated scf accuracy < 5.8E-09 Ry
|
|
|
|
total all-electron energy = -113.749526 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -77.29790125 Ry
|
|
hartree contribution = 36.76204844 Ry
|
|
xc contribution = -7.81601599 Ry
|
|
ewald contribution = 24.20530856 Ry
|
|
one-center paw contrib. = -8.30416481 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
|
|
negative rho (up, down): 0.787E-02 0.000E+00
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00015941 0.00015941 0.00015941
|
|
atom 3 type 2 force = -0.00015941 -0.00015941 0.00015941
|
|
atom 4 type 2 force = -0.00015941 0.00015941 -0.00015941
|
|
atom 5 type 2 force = 0.00015941 -0.00015941 -0.00015941
|
|
|
|
Total force = 0.000552 Total SCF correction = 0.000026
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 3
|
|
|
|
energy old = -32.4506233782 Ry
|
|
energy new = -32.4507250531 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0006730166 bohr
|
|
new conv_thr = 0.0000000100 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
N 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.129560239 1.129560239 1.129560239
|
|
H -1.129560239 -1.129560239 1.129560239
|
|
H -1.129560239 1.129560239 -1.129560239
|
|
H 1.129560239 -1.129560239 -1.129560239
|
|
|
|
|
|
|
|
Writing output data file NH4+.save
|
|
Check: negative starting charge= -0.000602
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
Check: negative/imaginary core charge= -0.000005 0.000000
|
|
Check: negative starting charge= -0.000602
|
|
|
|
negative rho (up, down): 0.786E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 47.32 secs
|
|
|
|
per-process dynamical memory: 14.5 Mb
|
|
alpha, beta MT = 2.00000000000000 0.250000000000000
|
|
|
|
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 = 1.89E-09, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 0.786E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 49.33 secs
|
|
|
|
total energy = -32.45072519 Ry
|
|
Harris-Foulkes estimate = -32.45072530 Ry
|
|
estimated scf accuracy < 0.00000016 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.01E-09, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.787E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 50.74 secs
|
|
|
|
total energy = -32.45072524 Ry
|
|
Harris-Foulkes estimate = -32.45072528 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.13E-09, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 0.787E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 52.09 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
|
|
|
-31.5900 -20.8421 -20.8421 -20.8421 -7.4141 -4.5486 -4.5486 -4.5486
|
|
|
|
highest occupied, lowest unoccupied level (ev): -20.8421 -7.4141
|
|
|
|
! total energy = -32.45072526 Ry
|
|
Harris-Foulkes estimate = -32.45072526 Ry
|
|
estimated scf accuracy < 5.2E-10 Ry
|
|
|
|
total all-electron energy = -113.749527 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -77.29112160 Ry
|
|
hartree contribution = 36.75881511 Ry
|
|
xc contribution = -7.81542154 Ry
|
|
ewald contribution = 24.20114528 Ry
|
|
one-center paw contrib. = -8.30414251 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
|
|
negative rho (up, down): 0.787E-02 0.000E+00
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000874 0.00000874 0.00000874
|
|
atom 3 type 2 force = -0.00000874 -0.00000874 0.00000874
|
|
atom 4 type 2 force = -0.00000874 0.00000874 -0.00000874
|
|
atom 5 type 2 force = 0.00000874 -0.00000874 -0.00000874
|
|
|
|
Total force = 0.000030 Total SCF correction = 0.000007
|
|
SCF correction compared to forces is too large, reduce conv_thr
|
|
|
|
bfgs converged in 5 scf cycles and 4 bfgs steps
|
|
(criteria: energy < 0.10E-03, force < 0.10E-02)
|
|
|
|
End of BFGS Geometry Optimization
|
|
|
|
Final energy = -32.4507252569 Ry
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
N 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.129560239 1.129560239 1.129560239
|
|
H -1.129560239 -1.129560239 1.129560239
|
|
H -1.129560239 1.129560239 -1.129560239
|
|
H 1.129560239 -1.129560239 -1.129560239
|
|
|
|
|
|
|
|
Writing output data file NH4+.save
|
|
|
|
PWSCF : 53.10s CPU time, 59.89s wall time
|
|
|
|
init_run : 3.04s CPU
|
|
electrons : 39.75s CPU ( 5 calls, 7.950 s avg)
|
|
update_pot : 3.88s CPU ( 4 calls, 0.970 s avg)
|
|
forces : 4.01s CPU ( 5 calls, 0.802 s avg)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.13s CPU
|
|
potinit : 0.73s CPU
|
|
|
|
Called by electrons:
|
|
c_bands : 10.02s CPU ( 27 calls, 0.371 s avg)
|
|
sum_band : 6.93s CPU ( 27 calls, 0.257 s avg)
|
|
v_of_rho : 12.41s CPU ( 31 calls, 0.400 s avg)
|
|
newd : 4.59s CPU ( 31 calls, 0.148 s avg)
|
|
mix_rho : 1.60s CPU ( 27 calls, 0.059 s avg)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.21s CPU ( 55 calls, 0.004 s avg)
|
|
regterg : 9.82s CPU ( 27 calls, 0.364 s avg)
|
|
|
|
Called by *egterg:
|
|
h_psi : 9.22s CPU ( 100 calls, 0.092 s avg)
|
|
s_psi : 0.09s CPU ( 100 calls, 0.001 s avg)
|
|
g_psi : 0.13s CPU ( 72 calls, 0.002 s avg)
|
|
rdiaghg : 0.05s CPU ( 94 calls, 0.001 s avg)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.09s CPU ( 100 calls, 0.001 s avg)
|
|
|
|
General routines
|
|
calbec : 0.16s CPU ( 147 calls, 0.001 s avg)
|
|
cft3 : 12.07s CPU ( 438 calls, 0.028 s avg)
|
|
cft3s : 9.55s CPU ( 780 calls, 0.012 s avg)
|
|
davcio : 0.00s CPU ( 26 calls, 0.000 s avg)
|
|
|
|
|
|
PAW routines
|
|
PAW_pot : 7.05s CPU ( 31 calls, 0.227 s avg)
|
|
PAW_ddot : 0.79s CPU ( 170 calls, 0.005 s avg)
|
|
PAW_symme : 0.00s CPU ( 28 calls, 0.000 s avg)
|