mirror of https://gitlab.com/QEF/q-e.git
884 lines
31 KiB
Plaintext
884 lines
31 KiB
Plaintext
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Program PWSCF v.6.2 (svn rev. 14022:14024M) starts on 5Dec2017 at 23: 1:30
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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 5497 5497 1369 307195 307195 38401
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bravais-lattice index = 1
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lattice parameter (alat) = 24.0000 a.u.
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unit-cell volume = 13824.0000 (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)= 24.000000 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) = ( 0.0416667 0.0416667 0.0416667 )
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3 H tau( 3) = ( -0.0416667 -0.0416667 0.0416667 )
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4 H tau( 4) = ( -0.0416667 0.0416667 -0.0416667 )
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5 H tau( 5) = ( 0.0416667 -0.0416667 -0.0416667 )
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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: 153598 G-vectors FFT dimensions: ( 90, 90, 90)
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Estimated max dynamical RAM per process > 259.98 MB
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Check: negative/imaginary core charge= -0.000001 0.000000
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.013517
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starting charge 8.99996, renormalised to 8.00000
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negative rho (up, down): 1.202E-02 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 5.0 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-02, avg # of iterations = 3.0
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negative rho (up, down): 2.416E-02 0.000E+00
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total cpu time spent up to now is 8.8 secs
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total energy = -31.58580066 Ry
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Harris-Foulkes estimate = -33.29762079 Ry
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estimated scf accuracy < 2.33221275 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): 3.166E-02 0.000E+00
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total cpu time spent up to now is 12.6 secs
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total energy = -32.20800087 Ry
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Harris-Foulkes estimate = -32.59328431 Ry
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estimated scf accuracy < 0.72644103 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): 4.336E-02 0.000E+00
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total cpu time spent up to now is 16.2 secs
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total energy = -32.34050246 Ry
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Harris-Foulkes estimate = -32.34802271 Ry
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estimated scf accuracy < 0.01474937 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 = 1.84E-04, avg # of iterations = 5.0
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negative rho (up, down): 3.918E-02 0.000E+00
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total cpu time spent up to now is 20.3 secs
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total energy = -32.34493613 Ry
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Harris-Foulkes estimate = -32.34637733 Ry
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estimated scf accuracy < 0.00302298 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 = 3.78E-05, avg # of iterations = 3.0
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negative rho (up, down): 3.950E-02 0.000E+00
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total cpu time spent up to now is 24.0 secs
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total energy = -32.34509664 Ry
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Harris-Foulkes estimate = -32.34511454 Ry
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estimated scf accuracy < 0.00005425 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 = 6.78E-07, avg # of iterations = 3.0
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negative rho (up, down): 3.971E-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 = -32.34510513 Ry
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Harris-Foulkes estimate = -32.34514018 Ry
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estimated scf accuracy < 0.00008618 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 = 6.78E-07, avg # of iterations = 2.0
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negative rho (up, down): 3.975E-02 0.000E+00
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total cpu time spent up to now is 31.5 secs
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total energy = -32.34511087 Ry
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Harris-Foulkes estimate = -32.34511180 Ry
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estimated scf accuracy < 0.00000259 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 = 3.24E-08, avg # of iterations = 2.0
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negative rho (up, down): 3.976E-02 0.000E+00
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total cpu time spent up to now is 35.2 secs
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total energy = -32.34511108 Ry
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Harris-Foulkes estimate = -32.34511120 Ry
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estimated scf accuracy < 0.00000023 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 = 2.91E-09, avg # of iterations = 2.0
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negative rho (up, down): 3.975E-02 0.000E+00
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total cpu time spent up to now is 38.9 secs
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total energy = -32.34511116 Ry
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Harris-Foulkes estimate = -32.34511125 Ry
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estimated scf accuracy < 0.00000027 Ry
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iteration # 10 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.91E-09, avg # of iterations = 1.0
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negative rho (up, down): 3.974E-02 0.000E+00
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total cpu time spent up to now is 42.4 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 19201 PWs) bands (ev):
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-33.6595 -22.4022 -22.4022 -22.4022 -6.5455 -4.3762 -4.3762 -4.3762
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highest occupied, lowest unoccupied level (ev): -22.4022 -6.5455
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! total energy = -32.34511117 Ry
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Harris-Foulkes estimate = -32.34511118 Ry
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estimated scf accuracy < 0.00000003 Ry
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total all-electron energy = -113.643912 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -82.06454342 Ry
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hartree contribution = 38.91338024 Ry
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xc contribution = -8.21198518 Ry
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ewald contribution = 27.33665144 Ry
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one-center paw contrib. = -8.31861426 Ry
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convergence has been achieved in 10 iterations
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negative rho (up, down): 3.974E-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 = 0.15449281 0.15449281 0.15449281
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atom 3 type 2 force = -0.15449281 -0.15449281 0.15449281
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atom 4 type 2 force = -0.15449281 0.15449281 -0.15449281
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atom 5 type 2 force = 0.15449281 -0.15449281 -0.15449281
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Total force = 0.535179 Total SCF correction = 0.000028
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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 = -32.3451111720 Ry
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new trust radius = 0.2675893981 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 1.154492811 1.154492811 1.154492811
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H -1.154492811 -1.154492811 1.154492811
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H -1.154492811 1.154492811 -1.154492811
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H 1.154492811 -1.154492811 -1.154492811
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Writing output data file NH4+.save
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Check: negative starting charge= -0.013517
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NEW-OLD atomic charge density approx. for the potential
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Check: negative/imaginary core charge= -0.000001 0.000000
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Check: negative starting charge= -0.013150
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negative rho (up, down): 2.687E-02 0.000E+00
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total cpu time spent up to now is 49.1 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 = 13.0
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negative rho (up, down): 2.689E-02 0.000E+00
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total cpu time spent up to now is 54.5 secs
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total energy = -32.40863897 Ry
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Harris-Foulkes estimate = -32.47439631 Ry
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estimated scf accuracy < 0.10186384 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): 2.689E-02 0.000E+00
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total cpu time spent up to now is 58.1 secs
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total energy = -32.43503416 Ry
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Harris-Foulkes estimate = -32.46898214 Ry
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estimated scf accuracy < 0.06851497 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 = 8.56E-04, avg # of iterations = 1.0
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negative rho (up, down): 2.860E-02 0.000E+00
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total cpu time spent up to now is 61.6 secs
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total energy = -32.44819683 Ry
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Harris-Foulkes estimate = -32.44811943 Ry
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estimated scf accuracy < 0.00034507 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 = 4.31E-06, avg # of iterations = 4.0
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negative rho (up, down): 2.866E-02 0.000E+00
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total cpu time spent up to now is 65.5 secs
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total energy = -32.44856933 Ry
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Harris-Foulkes estimate = -32.44858735 Ry
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estimated scf accuracy < 0.00008904 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 = 1.11E-06, avg # of iterations = 1.0
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negative rho (up, down): 2.876E-02 0.000E+00
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total cpu time spent up to now is 69.0 secs
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total energy = -32.44856289 Ry
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Harris-Foulkes estimate = -32.44857183 Ry
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estimated scf accuracy < 0.00002788 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 = 3.49E-07, avg # of iterations = 1.0
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negative rho (up, down): 2.874E-02 0.000E+00
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total cpu time spent up to now is 72.5 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 19201 PWs) bands (ev):
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-31.2450 -20.5843 -20.5843 -20.5843 -7.1484 -5.0324 -5.0324 -5.0324
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highest occupied, lowest unoccupied level (ev): -20.5843 -7.1484
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! total energy = -32.44856643 Ry
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Harris-Foulkes estimate = -32.44856645 Ry
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estimated scf accuracy < 0.00000006 Ry
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total all-electron energy = -113.747368 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -76.45737451 Ry
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hartree contribution = 36.37881616 Ry
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xc contribution = -7.74624342 Ry
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ewald contribution = 23.67849430 Ry
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one-center paw contrib. = -8.30225896 Ry
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convergence has been achieved in 6 iterations
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negative rho (up, down): 2.874E-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 = -0.01928512 -0.01928512 -0.01928512
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atom 3 type 2 force = 0.01928512 0.01928512 -0.01928512
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atom 4 type 2 force = 0.01928512 -0.01928512 0.01928512
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atom 5 type 2 force = -0.01928512 0.01928512 0.01928512
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Total force = 0.066806 Total SCF correction = 0.000106
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number of scf cycles = 2
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number of bfgs steps = 1
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energy old = -32.3451111720 Ry
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energy new = -32.4485664298 Ry
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CASE: energy _new < energy _old
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new trust radius = 0.0296959153 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 1.137347866 1.137347866 1.137347866
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H -1.137347866 -1.137347866 1.137347866
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H -1.137347866 1.137347866 -1.137347866
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H 1.137347866 -1.137347866 -1.137347866
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Writing output data file NH4+.save
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Check: negative starting charge= -0.013150
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NEW-OLD atomic charge density approx. for the potential
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Check: negative/imaginary core charge= -0.000001 0.000000
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Check: negative starting charge= -0.013402
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negative rho (up, down): 2.961E-02 0.000E+00
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total cpu time spent up to now is 78.8 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): 2.983E-02 0.000E+00
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total cpu time spent up to now is 83.3 secs
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total energy = -32.45091588 Ry
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Harris-Foulkes estimate = -32.45137060 Ry
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estimated scf accuracy < 0.00077123 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 = 9.64E-06, avg # of iterations = 2.0
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negative rho (up, down): 2.996E-02 0.000E+00
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total cpu time spent up to now is 87.1 secs
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total energy = -32.45110934 Ry
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Harris-Foulkes estimate = -32.45134295 Ry
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estimated scf accuracy < 0.00046796 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 = 5.85E-06, avg # of iterations = 2.0
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negative rho (up, down): 3.009E-02 0.000E+00
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total cpu time spent up to now is 90.8 secs
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total energy = -32.45120398 Ry
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Harris-Foulkes estimate = -32.45120295 Ry
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estimated scf accuracy < 0.00000384 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 = 4.81E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 3.009E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 94.4 secs
|
|
|
|
total energy = -32.45120480 Ry
|
|
Harris-Foulkes estimate = -32.45120484 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.86E-09, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 3.008E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 98.1 secs
|
|
|
|
total energy = -32.45120480 Ry
|
|
Harris-Foulkes estimate = -32.45120481 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.17E-10, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 3.008E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 101.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 19201 PWs) bands (ev):
|
|
|
|
-31.4910 -20.7720 -20.7720 -20.7720 -7.0623 -4.9307 -4.9307 -4.9307
|
|
|
|
highest occupied, lowest unoccupied level (ev): -20.7720 -7.0623
|
|
|
|
! total energy = -32.45120480 Ry
|
|
Harris-Foulkes estimate = -32.45120480 Ry
|
|
estimated scf accuracy < 6.3E-10 Ry
|
|
|
|
total all-electron energy = -113.750006 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -77.02297559 Ry
|
|
hartree contribution = 36.63207819 Ry
|
|
xc contribution = -7.79224211 Ry
|
|
ewald contribution = 24.03543564 Ry
|
|
one-center paw contrib. = -8.30350094 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
negative rho (up, down): 3.008E-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 = -0.00622344 -0.00622344 -0.00622344
|
|
atom 3 type 2 force = 0.00622344 0.00622344 -0.00622344
|
|
atom 4 type 2 force = 0.00622344 -0.00622344 0.00622344
|
|
atom 5 type 2 force = -0.00622344 0.00622344 0.00622344
|
|
|
|
Total force = 0.021559 Total SCF correction = 0.000008
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 2
|
|
|
|
energy old = -32.4485664298 Ry
|
|
energy new = -32.4512048005 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0141490675 bohr
|
|
new conv_thr = 0.0000000062 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
N 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.129178898 1.129178898 1.129178898
|
|
H -1.129178898 -1.129178898 1.129178898
|
|
H -1.129178898 1.129178898 -1.129178898
|
|
H 1.129178898 -1.129178898 -1.129178898
|
|
|
|
|
|
|
|
Writing output data file NH4+.save
|
|
Check: negative starting charge= -0.013402
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
Check: negative/imaginary core charge= -0.000001 0.000000
|
|
Check: negative starting charge= -0.013567
|
|
|
|
negative rho (up, down): 3.057E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 108.1 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): 3.073E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 112.6 secs
|
|
|
|
total energy = -32.45142229 Ry
|
|
Harris-Foulkes estimate = -32.45153350 Ry
|
|
estimated scf accuracy < 0.00018811 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.35E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 3.079E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 116.3 secs
|
|
|
|
total energy = -32.45146921 Ry
|
|
Harris-Foulkes estimate = -32.45152360 Ry
|
|
estimated scf accuracy < 0.00010780 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): 3.086E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 120.0 secs
|
|
|
|
total energy = -32.45149123 Ry
|
|
Harris-Foulkes estimate = -32.45149101 Ry
|
|
estimated scf accuracy < 0.00000092 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.15E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 3.085E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 123.7 secs
|
|
|
|
total energy = -32.45149145 Ry
|
|
Harris-Foulkes estimate = -32.45149146 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.11E-10, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 3.085E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 127.4 secs
|
|
|
|
total energy = -32.45149145 Ry
|
|
Harris-Foulkes estimate = -32.45149145 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.46E-10, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 3.085E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 130.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 19201 PWs) bands (ev):
|
|
|
|
-31.6102 -20.8625 -20.8625 -20.8625 -7.0225 -4.8838 -4.8838 -4.8838
|
|
|
|
highest occupied, lowest unoccupied level (ev): -20.8625 -7.0225
|
|
|
|
! total energy = -32.45149146 Ry
|
|
Harris-Foulkes estimate = -32.45149146 Ry
|
|
estimated scf accuracy < 2.4E-10 Ry
|
|
|
|
total all-electron energy = -113.750293 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -77.29745378 Ry
|
|
hartree contribution = 36.75552780 Ry
|
|
xc contribution = -7.81473453 Ry
|
|
ewald contribution = 24.20931837 Ry
|
|
one-center paw contrib. = -8.30414931 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
negative rho (up, down): 3.085E-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 = 0.00040911 0.00040911 0.00040911
|
|
atom 3 type 2 force = -0.00040911 -0.00040911 0.00040911
|
|
atom 4 type 2 force = -0.00040911 0.00040911 -0.00040911
|
|
atom 5 type 2 force = 0.00040911 -0.00040911 -0.00040911
|
|
|
|
Total force = 0.001417 Total SCF correction = 0.000002
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 3
|
|
|
|
energy old = -32.4512048005 Ry
|
|
energy new = -32.4514914553 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0008727409 bohr
|
|
new conv_thr = 0.0000000010 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
N 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.129682776 1.129682776 1.129682776
|
|
H -1.129682776 -1.129682776 1.129682776
|
|
H -1.129682776 1.129682776 -1.129682776
|
|
H 1.129682776 -1.129682776 -1.129682776
|
|
|
|
|
|
|
|
Writing output data file NH4+.save
|
|
Check: negative starting charge= -0.013567
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
Check: negative/imaginary core charge= -0.000001 0.000000
|
|
Check: negative starting charge= -0.013556
|
|
|
|
negative rho (up, down): 3.082E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 137.5 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.73E-09, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 3.081E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 142.3 secs
|
|
|
|
total energy = -32.45149240 Ry
|
|
Harris-Foulkes estimate = -32.45149300 Ry
|
|
estimated scf accuracy < 0.00000072 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.98E-09, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 3.080E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 146.0 secs
|
|
|
|
total energy = -32.45149258 Ry
|
|
Harris-Foulkes estimate = -32.45149278 Ry
|
|
estimated scf accuracy < 0.00000039 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.92E-09, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 3.080E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 149.7 secs
|
|
|
|
total energy = -32.45149265 Ry
|
|
Harris-Foulkes estimate = -32.45149266 Ry
|
|
estimated scf accuracy < 3.5E-09 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.38E-11, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 3.080E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 153.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 19201 PWs) bands (ev):
|
|
|
|
-31.6029 -20.8571 -20.8571 -20.8571 -7.0250 -4.8868 -4.8868 -4.8868
|
|
|
|
highest occupied, lowest unoccupied level (ev): -20.8571 -7.0250
|
|
|
|
! total energy = -32.45149265 Ry
|
|
Harris-Foulkes estimate = -32.45149265 Ry
|
|
estimated scf accuracy < 8.3E-11 Ry
|
|
|
|
total all-electron energy = -113.750294 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -77.28043365 Ry
|
|
hartree contribution = 36.74786896 Ry
|
|
xc contribution = -7.81333999 Ry
|
|
ewald contribution = 24.19852018 Ry
|
|
one-center paw contrib. = -8.30410816 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
negative rho (up, down): 3.080E-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 = -0.00000706 -0.00000706 -0.00000706
|
|
atom 3 type 2 force = 0.00000706 0.00000706 -0.00000706
|
|
atom 4 type 2 force = 0.00000706 -0.00000706 0.00000706
|
|
atom 5 type 2 force = -0.00000706 0.00000706 0.00000706
|
|
|
|
Total force = 0.000024 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 = -32.4514926547 Ry
|
|
Begin final coordinates
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
N 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.129682776 1.129682776 1.129682776
|
|
H -1.129682776 -1.129682776 1.129682776
|
|
H -1.129682776 1.129682776 -1.129682776
|
|
H 1.129682776 -1.129682776 -1.129682776
|
|
End final coordinates
|
|
|
|
|
|
|
|
Writing output data file NH4+.save
|
|
|
|
init_run : 4.34s CPU 4.44s WALL ( 1 calls)
|
|
electrons : 120.36s CPU 122.25s WALL ( 5 calls)
|
|
update_pot : 11.76s CPU 11.76s WALL ( 4 calls)
|
|
forces : 15.08s CPU 15.29s WALL ( 5 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.21s CPU 0.21s WALL ( 1 calls)
|
|
potinit : 2.55s CPU 2.58s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 18.77s CPU 18.82s WALL ( 33 calls)
|
|
sum_band : 11.06s CPU 11.99s WALL ( 33 calls)
|
|
v_of_rho : 85.80s CPU 85.89s WALL ( 37 calls)
|
|
newd : 4.94s CPU 5.87s WALL ( 37 calls)
|
|
PAW_pot : 10.34s CPU 10.34s WALL ( 41 calls)
|
|
mix_rho : 1.64s CPU 1.64s WALL ( 33 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.50s CPU 0.50s WALL ( 71 calls)
|
|
regterg : 18.39s CPU 18.43s WALL ( 33 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 37 calls)
|
|
addusdens : 6.18s CPU 7.11s WALL ( 33 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 17.28s CPU 17.32s WALL ( 117 calls)
|
|
s_psi : 0.13s CPU 0.17s WALL ( 117 calls)
|
|
g_psi : 0.10s CPU 0.10s WALL ( 83 calls)
|
|
rdiaghg : 0.00s CPU 0.02s WALL ( 111 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 17.22s CPU 17.24s WALL ( 117 calls)
|
|
h_psi:calbec : 0.18s CPU 0.20s WALL ( 117 calls)
|
|
vloc_psi : 16.86s CPU 16.88s WALL ( 117 calls)
|
|
add_vuspsi : 0.18s CPU 0.16s WALL ( 117 calls)
|
|
|
|
General routines
|
|
calbec : 0.28s CPU 0.30s WALL ( 174 calls)
|
|
fft : 10.11s CPU 10.14s WALL ( 543 calls)
|
|
fftw : 17.39s CPU 17.39s WALL ( 922 calls)
|
|
|
|
|
|
PWSCF : 2m33.90s CPU 2m36.27s WALL
|
|
|
|
|
|
This run was terminated on: 23: 4: 6 5Dec2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|