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 5Dec2017 at 22:55:27
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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 3809 3809 949 177509 177509 22119
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bravais-lattice index = 1
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lattice parameter (alat) = 20.0000 a.u.
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unit-cell volume = 8000.0000 (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)= 20.000000 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) = ( 0.0500000 0.0500000 0.0500000 )
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3 H tau( 3) = ( -0.0500000 -0.0500000 0.0500000 )
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4 H tau( 4) = ( -0.0500000 0.0500000 -0.0500000 )
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5 H tau( 5) = ( 0.0500000 -0.0500000 -0.0500000 )
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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: 88755 G-vectors FFT dimensions: ( 72, 72, 72)
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Estimated max dynamical RAM per process > 147.43 MB
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Check: negative/imaginary core charge= -0.000002 0.000000
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.009166
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starting charge 8.99996, renormalised to 8.00000
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negative rho (up, down): 8.148E-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 3.3 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): 1.762E-02 0.000E+00
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total cpu time spent up to now is 5.3 secs
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total energy = -31.58487586 Ry
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Harris-Foulkes estimate = -33.29604312 Ry
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estimated scf accuracy < 2.33086622 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): 2.355E-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 = -32.20714109 Ry
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Harris-Foulkes estimate = -32.59214090 Ry
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estimated scf accuracy < 0.72592625 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 = 9.07E-03, avg # of iterations = 2.0
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negative rho (up, down): 3.381E-02 0.000E+00
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total cpu time spent up to now is 9.2 secs
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total energy = -32.33952960 Ry
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Harris-Foulkes estimate = -32.34694159 Ry
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estimated scf accuracy < 0.01454017 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 = 1.82E-04, avg # of iterations = 5.0
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negative rho (up, down): 3.007E-02 0.000E+00
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total cpu time spent up to now is 11.4 secs
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total energy = -32.34400890 Ry
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Harris-Foulkes estimate = -32.34535811 Ry
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estimated scf accuracy < 0.00282446 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 = 3.53E-05, avg # of iterations = 3.0
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negative rho (up, down): 3.042E-02 0.000E+00
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total cpu time spent up to now is 13.4 secs
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total energy = -32.34414246 Ry
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Harris-Foulkes estimate = -32.34415555 Ry
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estimated scf accuracy < 0.00004483 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 = 5.60E-07, avg # of iterations = 3.0
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negative rho (up, down): 3.059E-02 0.000E+00
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total cpu time spent up to now is 15.5 secs
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total energy = -32.34415188 Ry
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Harris-Foulkes estimate = -32.34418267 Ry
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estimated scf accuracy < 0.00007750 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 = 5.60E-07, avg # of iterations = 2.0
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negative rho (up, down): 3.062E-02 0.000E+00
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total cpu time spent up to now is 17.4 secs
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total energy = -32.34415651 Ry
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Harris-Foulkes estimate = -32.34415752 Ry
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estimated scf accuracy < 0.00000277 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 = 3.47E-08, avg # of iterations = 2.0
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negative rho (up, down): 3.062E-02 0.000E+00
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total cpu time spent up to now is 19.4 secs
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total energy = -32.34415676 Ry
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Harris-Foulkes estimate = -32.34415684 Ry
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estimated scf accuracy < 0.00000020 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 = 2.44E-09, avg # of iterations = 2.0
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negative rho (up, down): 3.062E-02 0.000E+00
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total cpu time spent up to now is 21.3 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 11060 PWs) bands (ev):
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-33.6602 -22.4008 -22.4008 -22.4008 -6.5561 -4.3447 -4.3447 -4.3447
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highest occupied, lowest unoccupied level (ev): -22.4008 -6.5561
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! total energy = -32.34415681 Ry
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Harris-Foulkes estimate = -32.34415682 Ry
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estimated scf accuracy < 0.00000003 Ry
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total all-electron energy = -113.642958 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -82.06267362 Ry
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hartree contribution = 38.91177902 Ry
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xc contribution = -8.21157497 Ry
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ewald contribution = 27.33665144 Ry
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one-center paw contrib. = -8.31833869 Ry
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convergence has been achieved in 9 iterations
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negative rho (up, down): 3.062E-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 = 0.15465929 0.15465929 0.15465929
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atom 3 type 2 force = -0.15465929 -0.15465929 0.15465929
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atom 4 type 2 force = -0.15465929 0.15465929 -0.15465929
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atom 5 type 2 force = 0.15465929 -0.15465929 -0.15465929
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Total force = 0.535756 Total SCF correction = 0.000071
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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 = -32.3441568120 Ry
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new trust radius = 0.2678777519 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 1.154659292 1.154659292 1.154659292
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H -1.154659292 -1.154659292 1.154659292
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H -1.154659292 1.154659292 -1.154659292
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H 1.154659292 -1.154659292 -1.154659292
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Writing output data file NH4+.save
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Check: negative starting charge= -0.009166
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NEW-OLD atomic charge density approx. for the potential
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Check: negative/imaginary core charge= -0.000002 0.000000
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Check: negative starting charge= -0.008807
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negative rho (up, down): 1.974E-02 0.000E+00
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total cpu time spent up to now is 25.0 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 = 14.0
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negative rho (up, down): 2.010E-02 0.000E+00
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total cpu time spent up to now is 27.9 secs
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total energy = -32.40801182 Ry
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Harris-Foulkes estimate = -32.47375218 Ry
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estimated scf accuracy < 0.10182053 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): 2.023E-02 0.000E+00
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total cpu time spent up to now is 29.8 secs
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total energy = -32.43437294 Ry
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Harris-Foulkes estimate = -32.46832660 Ry
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estimated scf accuracy < 0.06855552 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 = 8.57E-04, avg # of iterations = 1.0
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negative rho (up, down): 2.173E-02 0.000E+00
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total cpu time spent up to now is 31.7 secs
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total energy = -32.44756196 Ry
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Harris-Foulkes estimate = -32.44747653 Ry
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estimated scf accuracy < 0.00034742 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 = 4.34E-06, avg # of iterations = 3.0
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negative rho (up, down): 2.177E-02 0.000E+00
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total cpu time spent up to now is 33.7 secs
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total energy = -32.44792354 Ry
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Harris-Foulkes estimate = -32.44794099 Ry
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estimated scf accuracy < 0.00008760 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 = 1.09E-06, avg # of iterations = 1.0
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negative rho (up, down): 2.185E-02 0.000E+00
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total cpu time spent up to now is 35.6 secs
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total energy = -32.44791700 Ry
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Harris-Foulkes estimate = -32.44792594 Ry
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estimated scf accuracy < 0.00002804 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 = 3.51E-07, avg # of iterations = 1.0
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negative rho (up, down): 2.183E-02 0.000E+00
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total cpu time spent up to now is 37.5 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 11060 PWs) bands (ev):
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-31.2440 -20.5820 -20.5820 -20.5820 -7.1552 -5.0273 -5.0273 -5.0273
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highest occupied, lowest unoccupied level (ev): -20.5820 -7.1552
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! total energy = -32.44792044 Ry
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Harris-Foulkes estimate = -32.44792045 Ry
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estimated scf accuracy < 0.00000004 Ry
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total all-electron energy = -113.746722 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -76.45077835 Ry
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hartree contribution = 36.37538007 Ry
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xc contribution = -7.74551178 Ry
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ewald contribution = 23.67508028 Ry
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one-center paw contrib. = -8.30209065 Ry
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convergence has been achieved in 6 iterations
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negative rho (up, down): 2.183E-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 = -0.01915819 -0.01915819 -0.01915819
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atom 3 type 2 force = 0.01915819 0.01915819 -0.01915819
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atom 4 type 2 force = 0.01915819 -0.01915819 0.01915819
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atom 5 type 2 force = -0.01915819 0.01915819 0.01915819
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Total force = 0.066366 Total SCF correction = 0.000072
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number of scf cycles = 2
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number of bfgs steps = 1
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energy old = -32.3441568120 Ry
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energy new = -32.4479204353 Ry
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CASE: energy _new < energy _old
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new trust radius = 0.0295255219 bohr
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new conv_thr = 0.0000000192 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 1.137612724 1.137612724 1.137612724
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H -1.137612724 -1.137612724 1.137612724
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H -1.137612724 1.137612724 -1.137612724
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H 1.137612724 -1.137612724 -1.137612724
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Writing output data file NH4+.save
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Check: negative starting charge= -0.008807
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NEW-OLD atomic charge density approx. for the potential
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Check: negative/imaginary core charge= -0.000002 0.000000
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Check: negative starting charge= -0.009009
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negative rho (up, down): 2.267E-02 0.000E+00
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total cpu time spent up to now is 41.1 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): 2.274E-02 0.000E+00
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total cpu time spent up to now is 43.4 secs
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total energy = -32.45024996 Ry
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Harris-Foulkes estimate = -32.45070111 Ry
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estimated scf accuracy < 0.00076248 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 = 9.53E-06, avg # of iterations = 2.0
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negative rho (up, down): 2.282E-02 0.000E+00
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total cpu time spent up to now is 45.4 secs
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total energy = -32.45043983 Ry
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Harris-Foulkes estimate = -32.45066997 Ry
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estimated scf accuracy < 0.00045988 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 = 5.75E-06, avg # of iterations = 2.0
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negative rho (up, down): 2.290E-02 0.000E+00
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total cpu time spent up to now is 47.3 secs
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total energy = -32.45053331 Ry
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Harris-Foulkes estimate = -32.45053213 Ry
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estimated scf accuracy < 0.00000381 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): 2.290E-02 0.000E+00
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total cpu time spent up to now is 49.3 secs
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total energy = -32.45053413 Ry
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Harris-Foulkes estimate = -32.45053417 Ry
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estimated scf accuracy < 0.00000013 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 = 1.63E-09, avg # of iterations = 2.0
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|
negative rho (up, down): 2.289E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 51.2 secs
|
|
|
|
total energy = -32.45053414 Ry
|
|
Harris-Foulkes estimate = -32.45053415 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.36E-10, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 2.289E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 53.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 11060 PWs) bands (ev):
|
|
|
|
-31.4886 -20.7686 -20.7686 -20.7686 -7.0685 -4.9224 -4.9224 -4.9224
|
|
|
|
highest occupied, lowest unoccupied level (ev): -20.7686 -7.0685
|
|
|
|
! total energy = -32.45053414 Ry
|
|
Harris-Foulkes estimate = -32.45053414 Ry
|
|
estimated scf accuracy < 2.7E-09 Ry
|
|
|
|
total all-electron energy = -113.749335 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -77.01320660 Ry
|
|
hartree contribution = 36.62744838 Ry
|
|
xc contribution = -7.79129637 Ry
|
|
ewald contribution = 24.02983973 Ry
|
|
one-center paw contrib. = -8.30331929 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
negative rho (up, down): 2.289E-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 = -0.00623810 -0.00623810 -0.00623810
|
|
atom 3 type 2 force = 0.00623810 0.00623810 -0.00623810
|
|
atom 4 type 2 force = 0.00623810 -0.00623810 0.00623810
|
|
atom 5 type 2 force = -0.00623810 0.00623810 0.00623810
|
|
|
|
Total force = 0.021609 Total SCF correction = 0.000006
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 2
|
|
|
|
energy old = -32.4479204353 Ry
|
|
energy new = -32.4505341422 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0142555659 bohr
|
|
new conv_thr = 0.0000000062 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
N 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.129382269 1.129382269 1.129382269
|
|
H -1.129382269 -1.129382269 1.129382269
|
|
H -1.129382269 1.129382269 -1.129382269
|
|
H 1.129382269 -1.129382269 -1.129382269
|
|
|
|
|
|
|
|
Writing output data file NH4+.save
|
|
Check: negative starting charge= -0.009009
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
Check: negative/imaginary core charge= -0.000002 0.000000
|
|
Check: negative starting charge= -0.009132
|
|
|
|
negative rho (up, down): 2.334E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 56.7 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): 2.341E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 59.0 secs
|
|
|
|
total energy = -32.45075399 Ry
|
|
Harris-Foulkes estimate = -32.45086587 Ry
|
|
estimated scf accuracy < 0.00018979 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): 2.345E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 61.0 secs
|
|
|
|
total energy = -32.45080122 Ry
|
|
Harris-Foulkes estimate = -32.45085571 Ry
|
|
estimated scf accuracy < 0.00010806 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.35E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 2.349E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 62.9 secs
|
|
|
|
total energy = -32.45082335 Ry
|
|
Harris-Foulkes estimate = -32.45082315 Ry
|
|
estimated scf accuracy < 0.00000094 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.18E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 2.349E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 64.9 secs
|
|
|
|
total energy = -32.45082358 Ry
|
|
Harris-Foulkes estimate = -32.45082359 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.67E-10, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 2.348E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 66.8 secs
|
|
|
|
total energy = -32.45082357 Ry
|
|
Harris-Foulkes estimate = -32.45082358 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.35E-10, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 2.348E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 68.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 11060 PWs) bands (ev):
|
|
|
|
-31.6087 -20.8598 -20.8598 -20.8598 -7.0286 -4.8740 -4.8740 -4.8740
|
|
|
|
highest occupied, lowest unoccupied level (ev): -20.8598 -7.0286
|
|
|
|
! total energy = -32.45082357 Ry
|
|
Harris-Foulkes estimate = -32.45082358 Ry
|
|
estimated scf accuracy < 1.2E-09 Ry
|
|
|
|
total all-electron energy = -113.749625 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -77.28959500 Ry
|
|
hartree contribution = 36.75171922 Ry
|
|
xc contribution = -7.81394234 Ry
|
|
ewald contribution = 24.20495893 Ry
|
|
one-center paw contrib. = -8.30396438 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
negative rho (up, down): 2.348E-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 = 0.00041562 0.00041562 0.00041562
|
|
atom 3 type 2 force = -0.00041562 -0.00041562 0.00041562
|
|
atom 4 type 2 force = -0.00041562 0.00041562 -0.00041562
|
|
atom 5 type 2 force = 0.00041562 -0.00041562 -0.00041562
|
|
|
|
Total force = 0.001440 Total SCF correction = 0.000003
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 3
|
|
|
|
energy old = -32.4505341422 Ry
|
|
energy new = -32.4508235743 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0008904738 bohr
|
|
new conv_thr = 0.0000000010 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
N 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.129896385 1.129896385 1.129896385
|
|
H -1.129896385 -1.129896385 1.129896385
|
|
H -1.129896385 1.129896385 -1.129896385
|
|
H 1.129896385 -1.129896385 -1.129896385
|
|
|
|
|
|
|
|
Writing output data file NH4+.save
|
|
Check: negative starting charge= -0.009132
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
Check: negative/imaginary core charge= -0.000002 0.000000
|
|
Check: negative starting charge= -0.009124
|
|
|
|
negative rho (up, down): 2.346E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 72.4 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 = 8.33E-09, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 2.345E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 74.9 secs
|
|
|
|
total energy = -32.45082457 Ry
|
|
Harris-Foulkes estimate = -32.45082515 Ry
|
|
estimated scf accuracy < 0.00000070 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.80E-09, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 2.345E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 76.9 secs
|
|
|
|
total energy = -32.45082475 Ry
|
|
Harris-Foulkes estimate = -32.45082493 Ry
|
|
estimated scf accuracy < 0.00000038 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.76E-09, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 2.345E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 78.9 secs
|
|
|
|
total energy = -32.45082483 Ry
|
|
Harris-Foulkes estimate = -32.45082482 Ry
|
|
estimated scf accuracy < 3.7E-09 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.67E-11, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 2.345E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 80.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 11060 PWs) bands (ev):
|
|
|
|
-31.6012 -20.8540 -20.8540 -20.8540 -7.0310 -4.8769 -4.8769 -4.8769
|
|
|
|
highest occupied, lowest unoccupied level (ev): -20.8540 -7.0310
|
|
|
|
! total energy = -32.45082483 Ry
|
|
Harris-Foulkes estimate = -32.45082483 Ry
|
|
estimated scf accuracy < 6.9E-11 Ry
|
|
|
|
total all-electron energy = -113.749626 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -77.27227432 Ry
|
|
hartree contribution = 36.74395489 Ry
|
|
xc contribution = -7.81252580 Ry
|
|
ewald contribution = 24.19394540 Ry
|
|
one-center paw contrib. = -8.30392500 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
negative rho (up, down): 2.345E-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 = -0.00000956 -0.00000956 -0.00000956
|
|
atom 3 type 2 force = 0.00000956 0.00000956 -0.00000956
|
|
atom 4 type 2 force = 0.00000956 -0.00000956 0.00000956
|
|
atom 5 type 2 force = -0.00000956 0.00000956 0.00000956
|
|
|
|
Total force = 0.000033 Total SCF correction = 0.000000
|
|
|
|
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 = -32.4508248303 Ry
|
|
Begin final coordinates
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
N 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.129896385 1.129896385 1.129896385
|
|
H -1.129896385 -1.129896385 1.129896385
|
|
H -1.129896385 1.129896385 -1.129896385
|
|
H 1.129896385 -1.129896385 -1.129896385
|
|
End final coordinates
|
|
|
|
|
|
|
|
Writing output data file NH4+.save
|
|
|
|
init_run : 2.69s CPU 2.73s WALL ( 1 calls)
|
|
electrons : 61.92s CPU 62.88s WALL ( 5 calls)
|
|
update_pot : 6.64s CPU 6.65s WALL ( 4 calls)
|
|
forces : 7.97s CPU 8.05s WALL ( 5 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.10s CPU 0.10s WALL ( 1 calls)
|
|
potinit : 1.49s CPU 1.50s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 8.30s CPU 8.32s WALL ( 32 calls)
|
|
sum_band : 5.08s CPU 5.54s WALL ( 32 calls)
|
|
v_of_rho : 42.89s CPU 42.92s WALL ( 36 calls)
|
|
newd : 2.41s CPU 2.89s WALL ( 36 calls)
|
|
PAW_pot : 9.88s CPU 9.88s WALL ( 40 calls)
|
|
mix_rho : 0.77s CPU 0.75s WALL ( 32 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.28s CPU 0.28s WALL ( 69 calls)
|
|
regterg : 8.09s CPU 8.11s WALL ( 32 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 36 calls)
|
|
addusdens : 2.97s CPU 3.41s WALL ( 32 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 7.46s CPU 7.49s WALL ( 115 calls)
|
|
s_psi : 0.11s CPU 0.09s WALL ( 115 calls)
|
|
g_psi : 0.06s CPU 0.06s WALL ( 82 calls)
|
|
rdiaghg : 0.03s CPU 0.02s WALL ( 109 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 7.43s CPU 7.45s WALL ( 115 calls)
|
|
h_psi:calbec : 0.11s CPU 0.12s WALL ( 115 calls)
|
|
vloc_psi : 7.24s CPU 7.24s WALL ( 115 calls)
|
|
add_vuspsi : 0.08s CPU 0.08s WALL ( 115 calls)
|
|
|
|
General routines
|
|
calbec : 0.15s CPU 0.17s WALL ( 171 calls)
|
|
fft : 4.20s CPU 4.21s WALL ( 530 calls)
|
|
fftw : 7.28s CPU 7.27s WALL ( 908 calls)
|
|
|
|
|
|
PWSCF : 1m21.20s CPU 1m22.46s WALL
|
|
|
|
|
|
This run was terminated on: 22:56:49 5Dec2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|