mirror of https://gitlab.com/QEF/q-e.git
872 lines
31 KiB
Plaintext
872 lines
31 KiB
Plaintext
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Program PWSCF v.6.2 (svn rev. 14022:14024M) starts on 4Dec2017 at 12:52:54
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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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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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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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Waiting for input...
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Reading input from standard input
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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 N.pbe-kjpaw.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 2449 2449 609 91047 91047 11363
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bravais-lattice index = 1
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lattice parameter (alat) = 16.0000 a.u.
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unit-cell volume = 4096.0000 (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 ( 1 4 3 4 0 0)
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nstep = 50
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Assuming isolated system, Martyna-Tuckerman method
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celldm(1)= 16.000000 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 alat)
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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/alat)
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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:
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/home/giannozz/trunk/espresso/pseudo/N.pbe-kjpaw.UPF
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MD5 check sum: 784def1e20c8513c628b118ec611e520
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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:
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/home/giannozz/trunk/espresso/pseudo/H.pbe-kjpaw.UPF
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MD5 check sum: b6732a8c2b51919c45a22ac3ed50cb01
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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) found
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Cartesian axes
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site n. atom positions (alat units)
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1 N tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 H tau( 2) = ( 0.0625000 0.0625000 0.0625000 )
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3 H tau( 3) = ( -0.0625000 -0.0625000 0.0625000 )
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4 H tau( 4) = ( -0.0625000 0.0625000 -0.0625000 )
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5 H tau( 5) = ( 0.0625000 -0.0625000 -0.0625000 )
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number of k points= 1
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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: 45524 G-vectors FFT dimensions: ( 60, 60, 60)
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Estimated max dynamical RAM per process > 77.76 MB
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Check: negative/imaginary core charge= -0.000003 0.000000
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.004479
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starting charge 8.99996, renormalised to 8.00000
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negative rho (up, down): 3.982E-03 0.000E+00
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Starting wfc are 8 randomized atomic wfcs
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total cpu time spent up to now is 2.4 secs
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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): 1.063E-02 0.000E+00
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total cpu time spent up to now is 3.6 secs
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total energy = -31.58457132 Ry
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Harris-Foulkes estimate = -33.29687534 Ry
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estimated scf accuracy < 2.33178440 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 = 3.0
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negative rho (up, down): 1.499E-02 0.000E+00
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total cpu time spent up to now is 4.9 secs
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total energy = -32.20808418 Ry
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Harris-Foulkes estimate = -32.59332730 Ry
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estimated scf accuracy < 0.72631330 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 = 9.08E-03, avg # of iterations = 2.0
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negative rho (up, down): 2.370E-02 0.000E+00
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total cpu time spent up to now is 6.0 secs
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total energy = -32.34052310 Ry
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Harris-Foulkes estimate = -32.34773248 Ry
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estimated scf accuracy < 0.01414805 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 = 1.77E-04, avg # of iterations = 5.0
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negative rho (up, down): 2.046E-02 0.000E+00
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total cpu time spent up to now is 7.3 secs
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total energy = -32.34496621 Ry
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Harris-Foulkes estimate = -32.34614216 Ry
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estimated scf accuracy < 0.00247690 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 = 3.10E-05, avg # of iterations = 3.0
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negative rho (up, down): 2.074E-02 0.000E+00
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total cpu time spent up to now is 8.4 secs
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total energy = -32.34509127 Ry
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Harris-Foulkes estimate = -32.34510130 Ry
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estimated scf accuracy < 0.00004014 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 = 5.02E-07, avg # of iterations = 3.0
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negative rho (up, down): 2.094E-02 0.000E+00
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total cpu time spent up to now is 9.6 secs
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total energy = -32.34509769 Ry
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Harris-Foulkes estimate = -32.34512657 Ry
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estimated scf accuracy < 0.00006965 Ry
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iteration # 7 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.02E-07, avg # of iterations = 2.0
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negative rho (up, down): 2.095E-02 0.000E+00
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total cpu time spent up to now is 10.8 secs
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total energy = -32.34510262 Ry
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Harris-Foulkes estimate = -32.34510291 Ry
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estimated scf accuracy < 0.00000090 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 = 1.12E-08, avg # of iterations = 2.0
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negative rho (up, down): 2.096E-02 0.000E+00
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total cpu time spent up to now is 12.0 secs
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total energy = -32.34510268 Ry
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Harris-Foulkes estimate = -32.34510273 Ry
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estimated scf accuracy < 0.00000012 Ry
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iteration # 9 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.48E-09, avg # of iterations = 2.0
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negative rho (up, down): 2.095E-02 0.000E+00
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total cpu time spent up to now is 13.1 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 5682 PWs) bands (ev):
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-33.6590 -22.4018 -22.4018 -22.4018 -6.6387 -4.2201 -4.2201 -4.2201
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highest occupied, lowest unoccupied level (ev): -22.4018 -6.6387
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! total energy = -32.34510271 Ry
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Harris-Foulkes estimate = -32.34510271 Ry
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estimated scf accuracy < 7.4E-09 Ry
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total all-electron energy = -113.643904 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -82.06429888 Ry
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hartree contribution = 38.91306352 Ry
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xc contribution = -8.21194813 Ry
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ewald contribution = 27.33665145 Ry
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one-center paw contrib. = -8.31857065 Ry
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convergence has been achieved in 9 iterations
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negative rho (up, down): 2.095E-02 0.000E+00
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
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atom 2 type 2 force = 0.15442443 0.15442443 0.15442443
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atom 3 type 2 force = -0.15442443 -0.15442443 0.15442443
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atom 4 type 2 force = -0.15442443 0.15442443 -0.15442443
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atom 5 type 2 force = 0.15442443 -0.15442443 -0.15442443
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Total force = 0.534942 Total SCF correction = 0.000031
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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 = -32.3451027081 Ry
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new trust radius = 0.2674709619 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 1.154424432 1.154424432 1.154424432
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H -1.154424432 -1.154424432 1.154424432
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H -1.154424432 1.154424432 -1.154424432
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H 1.154424432 -1.154424432 -1.154424432
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Writing output data file NH4+.save
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Check: negative starting charge= -0.004479
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NEW-OLD atomic charge density approx. for the potential
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Check: negative/imaginary core charge= -0.000003 0.000000
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Check: negative starting charge= -0.004240
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negative rho (up, down): 1.242E-02 0.000E+00
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total cpu time spent up to now is 15.5 secs
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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): 1.313E-02 0.000E+00
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total cpu time spent up to now is 17.0 secs
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total energy = -32.40859501 Ry
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Harris-Foulkes estimate = -32.47421608 Ry
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estimated scf accuracy < 0.10168075 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 = 1.27E-03, avg # of iterations = 2.0
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negative rho (up, down): 1.345E-02 0.000E+00
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total cpu time spent up to now is 18.2 secs
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total energy = -32.43491739 Ry
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Harris-Foulkes estimate = -32.46877962 Ry
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estimated scf accuracy < 0.06837075 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 = 8.55E-04, avg # of iterations = 1.0
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negative rho (up, down): 1.484E-02 0.000E+00
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total cpu time spent up to now is 19.3 secs
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total energy = -32.44809566 Ry
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Harris-Foulkes estimate = -32.44801182 Ry
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estimated scf accuracy < 0.00033731 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 = 4.22E-06, avg # of iterations = 3.0
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negative rho (up, down): 1.486E-02 0.000E+00
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total cpu time spent up to now is 20.5 secs
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total energy = -32.44843322 Ry
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Harris-Foulkes estimate = -32.44844950 Ry
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estimated scf accuracy < 0.00008241 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 = 1.03E-06, avg # of iterations = 1.0
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negative rho (up, down): 1.491E-02 0.000E+00
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total cpu time spent up to now is 21.7 secs
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total energy = -32.44842773 Ry
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Harris-Foulkes estimate = -32.44843564 Ry
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estimated scf accuracy < 0.00002603 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 = 3.25E-07, avg # of iterations = 1.0
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negative rho (up, down): 1.490E-02 0.000E+00
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total cpu time spent up to now is 22.8 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 5682 PWs) bands (ev):
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-31.2458 -20.5849 -20.5849 -20.5849 -7.2066 -4.9856 -4.9856 -4.9856
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highest occupied, lowest unoccupied level (ev): -20.5849 -7.2066
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! total energy = -32.44843085 Ry
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Harris-Foulkes estimate = -32.44843083 Ry
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estimated scf accuracy < 0.00000003 Ry
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total all-electron energy = -113.747232 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -76.45877390 Ry
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hartree contribution = 36.37884809 Ry
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xc contribution = -7.74624044 Ry
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ewald contribution = 23.67989683 Ry
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one-center paw contrib. = -8.30216144 Ry
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convergence has been achieved in 6 iterations
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negative rho (up, down): 1.490E-02 0.000E+00
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
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atom 2 type 2 force = -0.01929720 -0.01929720 -0.01929720
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atom 3 type 2 force = 0.01929720 0.01929720 -0.01929720
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atom 4 type 2 force = 0.01929720 -0.01929720 0.01929720
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atom 5 type 2 force = -0.01929720 0.01929720 0.01929720
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Total force = 0.066847 Total SCF correction = 0.000015
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number of scf cycles = 2
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number of bfgs steps = 1
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energy old = -32.3451027081 Ry
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energy new = -32.4484308478 Ry
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CASE: energy _new < energy _old
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new trust radius = 0.0297109794 bohr
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new conv_thr = 0.0000000193 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 1.137270790 1.137270790 1.137270790
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H -1.137270790 -1.137270790 1.137270790
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H -1.137270790 1.137270790 -1.137270790
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H 1.137270790 -1.137270790 -1.137270790
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Writing output data file NH4+.save
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Check: negative starting charge= -0.004240
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NEW-OLD atomic charge density approx. for the potential
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Check: negative/imaginary core charge= -0.000003 0.000000
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Check: negative starting charge= -0.004328
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negative rho (up, down): 1.570E-02 0.000E+00
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total cpu time spent up to now is 25.1 secs
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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 = 4.0
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negative rho (up, down): 1.555E-02 0.000E+00
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total cpu time spent up to now is 26.5 secs
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total energy = -32.45078657 Ry
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Harris-Foulkes estimate = -32.45125143 Ry
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estimated scf accuracy < 0.00078476 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 = 9.81E-06, avg # of iterations = 2.0
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negative rho (up, down): 1.556E-02 0.000E+00
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total cpu time spent up to now is 27.6 secs
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total energy = -32.45098210 Ry
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Harris-Foulkes estimate = -32.45121670 Ry
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estimated scf accuracy < 0.00046875 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 = 5.86E-06, avg # of iterations = 2.0
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negative rho (up, down): 1.557E-02 0.000E+00
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total cpu time spent up to now is 28.8 secs
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total energy = -32.45107743 Ry
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Harris-Foulkes estimate = -32.45107639 Ry
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estimated scf accuracy < 0.00000380 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 = 4.76E-08, avg # of iterations = 2.0
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negative rho (up, down): 1.556E-02 0.000E+00
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total cpu time spent up to now is 29.9 secs
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total energy = -32.45107826 Ry
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Harris-Foulkes estimate = -32.45107829 Ry
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estimated scf accuracy < 0.00000011 Ry
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iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.37E-09, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.556E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 31.1 secs
|
|
|
|
total energy = -32.45107828 Ry
|
|
Harris-Foulkes estimate = -32.45107829 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.78E-10, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 1.556E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 32.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5682 PWs) bands (ev):
|
|
|
|
-31.4923 -20.7729 -20.7729 -20.7729 -7.1238 -4.8755 -4.8755 -4.8755
|
|
|
|
highest occupied, lowest unoccupied level (ev): -20.7729 -7.1238
|
|
|
|
! total energy = -32.45107828 Ry
|
|
Harris-Foulkes estimate = -32.45107829 Ry
|
|
estimated scf accuracy < 6.1E-09 Ry
|
|
|
|
total all-electron energy = -113.749880 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -77.02560669 Ry
|
|
hartree contribution = 36.63337243 Ry
|
|
xc contribution = -7.79246967 Ry
|
|
ewald contribution = 24.03706460 Ry
|
|
one-center paw contrib. = -8.30343895 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
negative rho (up, down): 1.556E-02 0.000E+00
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = -0.00625107 -0.00625107 -0.00625107
|
|
atom 3 type 2 force = 0.00625107 0.00625107 -0.00625107
|
|
atom 4 type 2 force = 0.00625107 -0.00625107 0.00625107
|
|
atom 5 type 2 force = -0.00625107 0.00625107 0.00625107
|
|
|
|
Total force = 0.021654 Total SCF correction = 0.000010
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 2
|
|
|
|
energy old = -32.4484308478 Ry
|
|
energy new = -32.4510782819 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0142360522 bohr
|
|
new conv_thr = 0.0000000063 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
N 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.129051601 1.129051601 1.129051601
|
|
H -1.129051601 -1.129051601 1.129051601
|
|
H -1.129051601 1.129051601 -1.129051601
|
|
H 1.129051601 -1.129051601 -1.129051601
|
|
|
|
|
|
|
|
Writing output data file NH4+.save
|
|
Check: negative starting charge= -0.004328
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
Check: negative/imaginary core charge= -0.000003 0.000000
|
|
Check: negative starting charge= -0.004390
|
|
|
|
negative rho (up, down): 1.596E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 34.5 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 1.593E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 35.9 secs
|
|
|
|
total energy = -32.45129887 Ry
|
|
Harris-Foulkes estimate = -32.45141071 Ry
|
|
estimated scf accuracy < 0.00018926 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.37E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.594E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 37.1 secs
|
|
|
|
total energy = -32.45134596 Ry
|
|
Harris-Foulkes estimate = -32.45140020 Ry
|
|
estimated scf accuracy < 0.00010741 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.34E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.594E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 38.2 secs
|
|
|
|
total energy = -32.45136796 Ry
|
|
Harris-Foulkes estimate = -32.45136779 Ry
|
|
estimated scf accuracy < 0.00000091 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.14E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.593E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 39.4 secs
|
|
|
|
total energy = -32.45136817 Ry
|
|
Harris-Foulkes estimate = -32.45136818 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.68E-10, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.593E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 40.6 secs
|
|
|
|
total energy = -32.45136818 Ry
|
|
Harris-Foulkes estimate = -32.45136818 Ry
|
|
estimated scf accuracy < 8.8E-09 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.10E-10, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.593E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 41.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5682 PWs) bands (ev):
|
|
|
|
-31.6121 -20.8639 -20.8639 -20.8639 -7.0851 -4.8230 -4.8230 -4.8230
|
|
|
|
highest occupied, lowest unoccupied level (ev): -20.8639 -7.0851
|
|
|
|
! total energy = -32.45136818 Ry
|
|
Harris-Foulkes estimate = -32.45136818 Ry
|
|
estimated scf accuracy < 3.9E-09 Ry
|
|
|
|
total all-electron energy = -113.750169 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -77.30180249 Ry
|
|
hartree contribution = 36.75758625 Ry
|
|
xc contribution = -7.81510948 Ry
|
|
ewald contribution = 24.21204789 Ry
|
|
one-center paw contrib. = -8.30409036 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
negative rho (up, down): 1.593E-02 0.000E+00
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00041960 0.00041960 0.00041960
|
|
atom 3 type 2 force = -0.00041960 -0.00041960 0.00041960
|
|
atom 4 type 2 force = -0.00041960 0.00041960 -0.00041960
|
|
atom 5 type 2 force = 0.00041960 -0.00041960 -0.00041960
|
|
|
|
Total force = 0.001454 Total SCF correction = 0.000005
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 3
|
|
|
|
energy old = -32.4510782819 Ry
|
|
energy new = -32.4513681806 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0008954781 bohr
|
|
new conv_thr = 0.0000000010 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
N 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.129568606 1.129568606 1.129568606
|
|
H -1.129568606 -1.129568606 1.129568606
|
|
H -1.129568606 1.129568606 -1.129568606
|
|
H 1.129568606 -1.129568606 -1.129568606
|
|
|
|
|
|
|
|
Writing output data file NH4+.save
|
|
Check: negative starting charge= -0.004390
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
Check: negative/imaginary core charge= -0.000003 0.000000
|
|
Check: negative starting charge= -0.004386
|
|
|
|
negative rho (up, down): 1.591E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 44.0 secs
|
|
|
|
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 = 8.48E-09, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 1.591E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 45.5 secs
|
|
|
|
total energy = -32.45136920 Ry
|
|
Harris-Foulkes estimate = -32.45136981 Ry
|
|
estimated scf accuracy < 0.00000073 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.08E-09, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.591E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 46.7 secs
|
|
|
|
total energy = -32.45136938 Ry
|
|
Harris-Foulkes estimate = -32.45136958 Ry
|
|
estimated scf accuracy < 0.00000039 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.89E-09, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.591E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 47.9 secs
|
|
|
|
total energy = -32.45136947 Ry
|
|
Harris-Foulkes estimate = -32.45136946 Ry
|
|
estimated scf accuracy < 3.8E-09 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.75E-11, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.591E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 49.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5682 PWs) bands (ev):
|
|
|
|
-31.6043 -20.8579 -20.8579 -20.8579 -7.0874 -4.8262 -4.8262 -4.8262
|
|
|
|
highest occupied, lowest unoccupied level (ev): -20.8579 -7.0874
|
|
|
|
! total energy = -32.45136947 Ry
|
|
Harris-Foulkes estimate = -32.45136947 Ry
|
|
estimated scf accuracy < 6.1E-11 Ry
|
|
|
|
total all-electron energy = -113.750171 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -77.28433624 Ry
|
|
hartree contribution = 36.74972135 Ry
|
|
xc contribution = -7.81367101 Ry
|
|
ewald contribution = 24.20096602 Ry
|
|
one-center paw contrib. = -8.30404959 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
negative rho (up, down): 1.591E-02 0.000E+00
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = -0.00000777 -0.00000777 -0.00000777
|
|
atom 3 type 2 force = 0.00000777 0.00000777 -0.00000777
|
|
atom 4 type 2 force = 0.00000777 -0.00000777 0.00000777
|
|
atom 5 type 2 force = -0.00000777 0.00000777 0.00000777
|
|
|
|
Total force = 0.000027 Total SCF correction = 0.000001
|
|
|
|
bfgs converged in 5 scf cycles and 4 bfgs steps
|
|
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr)
|
|
|
|
End of BFGS Geometry Optimization
|
|
|
|
Final energy = -32.4513694677 Ry
|
|
Begin final coordinates
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
N 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.129568606 1.129568606 1.129568606
|
|
H -1.129568606 -1.129568606 1.129568606
|
|
H -1.129568606 1.129568606 -1.129568606
|
|
H 1.129568606 -1.129568606 -1.129568606
|
|
End final coordinates
|
|
|
|
|
|
|
|
Writing output data file NH4+.save
|
|
|
|
init_run : 1.87s CPU 1.89s WALL ( 1 calls)
|
|
electrons : 37.36s CPU 37.40s WALL ( 5 calls)
|
|
update_pot : 4.29s CPU 4.29s WALL ( 4 calls)
|
|
forces : 4.56s CPU 4.57s WALL ( 5 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
potinit : 1.02s CPU 1.03s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 3.52s CPU 3.53s WALL ( 32 calls)
|
|
sum_band : 2.40s CPU 2.42s WALL ( 32 calls)
|
|
v_of_rho : 25.14s CPU 25.14s WALL ( 36 calls)
|
|
newd : 1.24s CPU 1.25s WALL ( 36 calls)
|
|
PAW_pot : 10.02s CPU 10.03s WALL ( 40 calls)
|
|
mix_rho : 0.33s CPU 0.34s WALL ( 32 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.13s CPU 0.14s WALL ( 69 calls)
|
|
regterg : 3.41s CPU 3.42s WALL ( 32 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 36 calls)
|
|
addusdens : 1.47s CPU 1.49s WALL ( 32 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 3.11s CPU 3.10s WALL ( 115 calls)
|
|
s_psi : 0.03s CPU 0.04s WALL ( 115 calls)
|
|
g_psi : 0.03s CPU 0.03s WALL ( 82 calls)
|
|
rdiaghg : 0.02s CPU 0.02s WALL ( 109 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 3.08s CPU 3.09s WALL ( 115 calls)
|
|
h_psi:calbec : 0.07s CPU 0.07s WALL ( 115 calls)
|
|
vloc_psi : 2.97s CPU 2.98s WALL ( 115 calls)
|
|
add_vuspsi : 0.03s CPU 0.04s WALL ( 115 calls)
|
|
|
|
General routines
|
|
calbec : 0.11s CPU 0.09s WALL ( 171 calls)
|
|
fft : 1.67s CPU 1.72s WALL ( 530 calls)
|
|
fftw : 2.96s CPU 2.94s WALL ( 912 calls)
|
|
|
|
|
|
PWSCF : 49.85s CPU 49.93s WALL
|
|
|
|
|
|
This run was terminated on: 12:53:44 4Dec2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|