mirror of https://gitlab.com/QEF/q-e.git
880 lines
31 KiB
Plaintext
880 lines
31 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 3:49
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Serial version
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Reading input from cluster2.in
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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file 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 1369 1369 349 38401 38401 4801
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bravais-lattice index = 1
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lattice parameter (alat) = 12.0000 a.u.
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unit-cell volume = 1728.0000 (a.u.)^3
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number of atoms/cell = 5
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number of atomic types = 2
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number of electrons = 8.00
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 120.0000 Ry
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convergence threshold = 1.0E-07
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PW PBX PBC ( 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)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of 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/test-suite/..//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/test-suite/..//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) = ( 0.0833333 0.0833333 0.0833333 )
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3 H tau( 3) = ( -0.0833333 -0.0833333 0.0833333 )
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4 H tau( 4) = ( -0.0833333 0.0833333 -0.0833333 )
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5 H tau( 5) = ( 0.0833333 -0.0833333 -0.0833333 )
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number of k points= 1
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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Dense grid: 19201 G-vectors FFT dimensions: ( 45, 45, 45)
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Estimated max dynamical RAM per process > 33.22 MB
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Check: negative/imaginary core charge= -0.000005 0.000000
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.000542
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starting charge 8.99996, renormalised to 8.00000
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negative rho (up, down): 4.822E-04 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 1.1 secs
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per-process dynamical memory: 16.4 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 3.0
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negative rho (up, down): 3.111E-03 0.000E+00
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total cpu time spent up to now is 1.4 secs
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total energy = -31.57696205 Ry
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Harris-Foulkes estimate = -33.30284515 Ry
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estimated scf accuracy < 2.34289467 Ry
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iteration # 2 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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negative rho (up, down): 5.779E-03 0.000E+00
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total cpu time spent up to now is 1.6 secs
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total energy = -32.20709901 Ry
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Harris-Foulkes estimate = -32.59490713 Ry
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estimated scf accuracy < 0.73213004 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 = 9.15E-03, avg # of iterations = 2.0
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negative rho (up, down): 1.266E-02 0.000E+00
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total cpu time spent up to now is 1.9 secs
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total energy = -32.34002151 Ry
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Harris-Foulkes estimate = -32.34673234 Ry
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estimated scf accuracy < 0.01300493 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 = 1.63E-04, avg # of iterations = 5.0
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negative rho (up, down): 1.044E-02 0.000E+00
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total cpu time spent up to now is 2.2 secs
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total energy = -32.34428465 Ry
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Harris-Foulkes estimate = -32.34504530 Ry
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estimated scf accuracy < 0.00163969 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 = 2.05E-05, avg # of iterations = 3.0
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negative rho (up, down): 1.081E-02 0.000E+00
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total cpu time spent up to now is 2.5 secs
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total energy = -32.34436099 Ry
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Harris-Foulkes estimate = -32.34437321 Ry
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estimated scf accuracy < 0.00002886 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 = 3.61E-07, avg # of iterations = 4.0
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negative rho (up, down): 1.091E-02 0.000E+00
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total cpu time spent up to now is 2.8 secs
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total energy = -32.34437214 Ry
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Harris-Foulkes estimate = -32.34438804 Ry
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estimated scf accuracy < 0.00003706 Ry
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iteration # 7 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.61E-07, avg # of iterations = 1.0
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negative rho (up, down): 1.091E-02 0.000E+00
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total cpu time spent up to now is 3.0 secs
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total energy = -32.34437549 Ry
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Harris-Foulkes estimate = -32.34437560 Ry
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estimated scf accuracy < 0.00000045 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 = 5.66E-09, avg # of iterations = 3.0
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negative rho (up, down): 1.091E-02 0.000E+00
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total cpu time spent up to now is 3.3 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
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-33.6496 -22.3919 -22.3919 -22.3919 -7.0410 -3.7177 -3.7177 -3.7177
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highest occupied, lowest unoccupied level (ev): -22.3919 -7.0410
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! total energy = -32.34437577 Ry
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Harris-Foulkes estimate = -32.34437580 Ry
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estimated scf accuracy < 0.00000005 Ry
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total all-electron energy = -113.643177 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -82.06686510 Ry
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hartree contribution = 38.91704010 Ry
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xc contribution = -8.21266656 Ry
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ewald contribution = 27.33665144 Ry
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one-center paw contrib. = -8.31853564 Ry
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convergence has been achieved in 8 iterations
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negative rho (up, down): 1.091E-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 = 0.15457356 0.15457356 0.15457356
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atom 3 type 2 force = -0.15457356 -0.15457356 0.15457356
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atom 4 type 2 force = -0.15457356 0.15457356 -0.15457356
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atom 5 type 2 force = 0.15457356 -0.15457356 -0.15457356
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Total force = 0.535459 Total SCF correction = 0.000138
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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 = -32.3443757660 Ry
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new trust radius = 0.2677292543 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 1.154573557 1.154573557 1.154573557
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H -1.154573557 -1.154573557 1.154573557
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H -1.154573557 1.154573557 -1.154573557
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H 1.154573557 -1.154573557 -1.154573557
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Writing output data file pwscf.save
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Check: negative starting charge= -0.000542
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NEW-OLD atomic charge density approx. for the potential
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Check: negative/imaginary core charge= -0.000005 0.000000
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Check: negative starting charge= -0.000592
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negative rho (up, down): 4.465E-03 0.000E+00
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total cpu time spent up to now is 4.0 secs
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per-process dynamical memory: 30.5 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 13.0
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negative rho (up, down): 5.604E-03 0.000E+00
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total cpu time spent up to now is 4.5 secs
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total energy = -32.40858704 Ry
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Harris-Foulkes estimate = -32.47322134 Ry
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estimated scf accuracy < 0.10053866 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 = 1.26E-03, avg # of iterations = 2.0
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negative rho (up, down): 6.004E-03 0.000E+00
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total cpu time spent up to now is 4.7 secs
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total energy = -32.43450284 Ry
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Harris-Foulkes estimate = -32.46770263 Ry
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estimated scf accuracy < 0.06689050 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 = 8.36E-04, avg # of iterations = 1.0
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negative rho (up, down): 7.206E-03 0.000E+00
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total cpu time spent up to now is 5.0 secs
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total energy = -32.44750187 Ry
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Harris-Foulkes estimate = -32.44741767 Ry
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estimated scf accuracy < 0.00030740 Ry
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iteration # 4 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.84E-06, avg # of iterations = 3.0
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negative rho (up, down): 7.205E-03 0.000E+00
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total cpu time spent up to now is 5.3 secs
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total energy = -32.44778295 Ry
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Harris-Foulkes estimate = -32.44779328 Ry
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estimated scf accuracy < 0.00005521 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 = 6.90E-07, avg # of iterations = 1.0
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negative rho (up, down): 7.224E-03 0.000E+00
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total cpu time spent up to now is 5.5 secs
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total energy = -32.44777609 Ry
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Harris-Foulkes estimate = -32.44778565 Ry
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estimated scf accuracy < 0.00002146 Ry
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iteration # 6 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.68E-07, avg # of iterations = 2.0
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negative rho (up, down): 7.209E-03 0.000E+00
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total cpu time spent up to now is 5.8 secs
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total energy = -32.44778128 Ry
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Harris-Foulkes estimate = -32.44778326 Ry
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estimated scf accuracy < 0.00000463 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 = 5.79E-08, avg # of iterations = 1.0
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negative rho (up, down): 7.202E-03 0.000E+00
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total cpu time spent up to now is 6.0 secs
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total energy = -32.44778187 Ry
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Harris-Foulkes estimate = -32.44778192 Ry
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estimated scf accuracy < 0.00000011 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 = 1.33E-09, avg # of iterations = 3.0
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negative rho (up, down): 7.201E-03 0.000E+00
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total cpu time spent up to now is 6.3 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
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-31.2273 -20.5654 -20.5654 -20.5654 -7.5142 -4.7342 -4.7342 -4.7342
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highest occupied, lowest unoccupied level (ev): -20.5654 -7.5142
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! total energy = -32.44778193 Ry
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Harris-Foulkes estimate = -32.44778194 Ry
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estimated scf accuracy < 0.00000002 Ry
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total all-electron energy = -113.746583 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -76.46089255 Ry
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hartree contribution = 36.38619896 Ry
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xc contribution = -7.74765901 Ry
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ewald contribution = 23.67683832 Ry
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one-center paw contrib. = -8.30226764 Ry
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convergence has been achieved in 8 iterations
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negative rho (up, down): 7.201E-03 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 = -0.01937943 -0.01937943 -0.01937943
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atom 3 type 2 force = 0.01937943 0.01937943 -0.01937943
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atom 4 type 2 force = 0.01937943 -0.01937943 0.01937943
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atom 5 type 2 force = -0.01937943 0.01937943 0.01937943
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Total force = 0.067132 Total SCF correction = 0.000063
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number of scf cycles = 2
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number of bfgs steps = 1
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energy old = -32.3443757660 Ry
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energy new = -32.4477819265 Ry
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CASE: energy _new < energy _old
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new trust radius = 0.0298266774 bohr
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new conv_thr = 0.0000000194 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 1.137353117 1.137353117 1.137353117
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H -1.137353117 -1.137353117 1.137353117
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H -1.137353117 1.137353117 -1.137353117
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H 1.137353117 -1.137353117 -1.137353117
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Writing output data file pwscf.save
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Check: negative starting charge= -0.000592
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NEW-OLD atomic charge density approx. for the potential
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Check: negative/imaginary core charge= -0.000005 0.000000
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Check: negative starting charge= -0.000600
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negative rho (up, down): 8.122E-03 0.000E+00
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total cpu time spent up to now is 6.9 secs
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per-process dynamical memory: 30.6 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 4.0
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negative rho (up, down): 7.763E-03 0.000E+00
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total cpu time spent up to now is 7.3 secs
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total energy = -32.45017180 Ry
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Harris-Foulkes estimate = -32.45063254 Ry
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estimated scf accuracy < 0.00077954 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 = 9.74E-06, avg # of iterations = 2.0
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negative rho (up, down): 7.711E-03 0.000E+00
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total cpu time spent up to now is 7.5 secs
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total energy = -32.45036381 Ry
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Harris-Foulkes estimate = -32.45059255 Ry
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estimated scf accuracy < 0.00045495 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 = 5.69E-06, avg # of iterations = 2.0
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negative rho (up, down): 7.637E-03 0.000E+00
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total cpu time spent up to now is 7.8 secs
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total energy = -32.45045713 Ry
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Harris-Foulkes estimate = -32.45045610 Ry
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estimated scf accuracy < 0.00000368 Ry
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iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.60E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 7.637E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 8.1 secs
|
|
|
|
total energy = -32.45045797 Ry
|
|
Harris-Foulkes estimate = -32.45045799 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.49E-10, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 7.635E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 8.3 secs
|
|
|
|
total energy = -32.45045801 Ry
|
|
Harris-Foulkes estimate = -32.45045801 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.31E-10, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 7.635E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 8.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
|
|
|
-31.4759 -20.7553 -20.7553 -20.7553 -7.4430 -4.6059 -4.6059 -4.6059
|
|
|
|
highest occupied, lowest unoccupied level (ev): -20.7553 -7.4430
|
|
|
|
! total energy = -32.45045801 Ry
|
|
Harris-Foulkes estimate = -32.45045801 Ry
|
|
estimated scf accuracy < 3.0E-09 Ry
|
|
|
|
total all-electron energy = -113.749259 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -77.02981737 Ry
|
|
hartree contribution = 36.64168564 Ry
|
|
xc contribution = -7.79409528 Ry
|
|
ewald contribution = 24.03532468 Ry
|
|
one-center paw contrib. = -8.30355569 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
negative rho (up, down): 7.635E-03 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 = -0.00631807 -0.00631807 -0.00631807
|
|
atom 3 type 2 force = 0.00631807 0.00631807 -0.00631807
|
|
atom 4 type 2 force = 0.00631807 -0.00631807 0.00631807
|
|
atom 5 type 2 force = -0.00631807 0.00631807 0.00631807
|
|
|
|
Total force = 0.021886 Total SCF correction = 0.000025
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 2
|
|
|
|
energy old = -32.4477819265 Ry
|
|
energy new = -32.4504580101 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0144278200 bohr
|
|
new conv_thr = 0.0000000063 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
N 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.129023211 1.129023211 1.129023211
|
|
H -1.129023211 -1.129023211 1.129023211
|
|
H -1.129023211 1.129023211 -1.129023211
|
|
H 1.129023211 -1.129023211 -1.129023211
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000600
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
Check: negative/imaginary core charge= -0.000005 0.000000
|
|
Check: negative starting charge= -0.000602
|
|
|
|
negative rho (up, down): 8.089E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 9.2 secs
|
|
|
|
per-process dynamical memory: 33.2 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 7.942E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 9.5 secs
|
|
|
|
total energy = -32.45068569 Ry
|
|
Harris-Foulkes estimate = -32.45079532 Ry
|
|
estimated scf accuracy < 0.00018723 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.34E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 7.918E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 9.8 secs
|
|
|
|
total energy = -32.45073203 Ry
|
|
Harris-Foulkes estimate = -32.45078398 Ry
|
|
estimated scf accuracy < 0.00010250 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.28E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 7.884E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 10.0 secs
|
|
|
|
total energy = -32.45075332 Ry
|
|
Harris-Foulkes estimate = -32.45075307 Ry
|
|
estimated scf accuracy < 0.00000088 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.10E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 7.884E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 10.3 secs
|
|
|
|
total energy = -32.45075353 Ry
|
|
Harris-Foulkes estimate = -32.45075354 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.65E-10, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 7.882E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 10.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
|
|
|
-31.5977 -20.8479 -20.8479 -20.8479 -7.4120 -4.5444 -4.5444 -4.5444
|
|
|
|
highest occupied, lowest unoccupied level (ev): -20.8479 -7.4120
|
|
|
|
! total energy = -32.45075354 Ry
|
|
Harris-Foulkes estimate = -32.45075354 Ry
|
|
estimated scf accuracy < 6.2E-09 Ry
|
|
|
|
total all-electron energy = -113.749555 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -77.30936298 Ry
|
|
hartree contribution = 36.76710016 Ry
|
|
xc contribution = -7.81693919 Ry
|
|
ewald contribution = 24.21265672 Ry
|
|
one-center paw contrib. = -8.30420825 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
negative rho (up, down): 7.882E-03 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 = 0.00045037 0.00045037 0.00045037
|
|
atom 3 type 2 force = -0.00045037 -0.00045037 0.00045037
|
|
atom 4 type 2 force = -0.00045037 0.00045037 -0.00045037
|
|
atom 5 type 2 force = 0.00045037 -0.00045037 -0.00045037
|
|
|
|
Total force = 0.001560 Total SCF correction = 0.000012
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 3
|
|
|
|
energy old = -32.4504580101 Ry
|
|
energy new = -32.4507535441 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0009600229 bohr
|
|
new conv_thr = 0.0000000010 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
N 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.129577481 1.129577481 1.129577481
|
|
H -1.129577481 -1.129577481 1.129577481
|
|
H -1.129577481 1.129577481 -1.129577481
|
|
H 1.129577481 -1.129577481 -1.129577481
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000602
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
Check: negative/imaginary core charge= -0.000005 0.000000
|
|
Check: negative starting charge= -0.000602
|
|
|
|
negative rho (up, down): 7.853E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 11.2 secs
|
|
|
|
per-process dynamical memory: 33.2 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.08E-08, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 7.862E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 11.6 secs
|
|
|
|
total energy = -32.45075468 Ry
|
|
Harris-Foulkes estimate = -32.45075544 Ry
|
|
estimated scf accuracy < 0.00000092 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.15E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 7.863E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 11.8 secs
|
|
|
|
total energy = -32.45075491 Ry
|
|
Harris-Foulkes estimate = -32.45075516 Ry
|
|
estimated scf accuracy < 0.00000049 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.18E-09, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 7.865E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 12.1 secs
|
|
|
|
total energy = -32.45075501 Ry
|
|
Harris-Foulkes estimate = -32.45075501 Ry
|
|
estimated scf accuracy < 4.2E-09 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.26E-11, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 7.865E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 12.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
|
|
|
-31.5898 -20.8420 -20.8420 -20.8420 -7.4142 -4.5487 -4.5487 -4.5487
|
|
|
|
highest occupied, lowest unoccupied level (ev): -20.8420 -7.4142
|
|
|
|
! total energy = -32.45075501 Ry
|
|
Harris-Foulkes estimate = -32.45075501 Ry
|
|
estimated scf accuracy < 5.3E-11 Ry
|
|
|
|
total all-electron energy = -113.749556 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -77.29055858 Ry
|
|
hartree contribution = 36.75857757 Ry
|
|
xc contribution = -7.81538979 Ry
|
|
ewald contribution = 24.20077588 Ry
|
|
one-center paw contrib. = -8.30416010 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
negative rho (up, down): 7.865E-03 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 = -0.00000622 -0.00000622 -0.00000622
|
|
atom 3 type 2 force = 0.00000622 0.00000622 -0.00000622
|
|
atom 4 type 2 force = 0.00000622 -0.00000622 0.00000622
|
|
atom 5 type 2 force = -0.00000622 0.00000622 0.00000622
|
|
|
|
Total force = 0.000022 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 = -32.4507550128 Ry
|
|
Begin final coordinates
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
N 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.129577481 1.129577481 1.129577481
|
|
H -1.129577481 -1.129577481 1.129577481
|
|
H -1.129577481 1.129577481 -1.129577481
|
|
H 1.129577481 -1.129577481 -1.129577481
|
|
End final coordinates
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
init_run : 0.77s CPU 0.78s WALL ( 1 calls)
|
|
electrons : 8.79s CPU 8.87s WALL ( 5 calls)
|
|
update_pot : 0.91s CPU 0.91s WALL ( 4 calls)
|
|
forces : 0.97s CPU 0.99s WALL ( 5 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
potinit : 0.19s CPU 0.19s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1.87s CPU 1.89s WALL ( 32 calls)
|
|
sum_band : 1.06s CPU 1.08s WALL ( 32 calls)
|
|
v_of_rho : 3.22s CPU 3.25s WALL ( 36 calls)
|
|
newd : 0.61s CPU 0.63s WALL ( 36 calls)
|
|
PAW_pot : 2.70s CPU 2.70s WALL ( 40 calls)
|
|
mix_rho : 0.17s CPU 0.17s WALL ( 32 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.05s CPU 0.06s WALL ( 69 calls)
|
|
regterg : 1.83s CPU 1.84s WALL ( 32 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 36 calls)
|
|
addusdens : 0.57s CPU 0.58s WALL ( 32 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 1.50s CPU 1.53s WALL ( 116 calls)
|
|
s_psi : 0.06s CPU 0.04s WALL ( 116 calls)
|
|
g_psi : 0.02s CPU 0.01s WALL ( 83 calls)
|
|
rdiaghg : 0.01s CPU 0.01s WALL ( 110 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 1.48s CPU 1.52s WALL ( 116 calls)
|
|
h_psi:calbec : 0.06s CPU 0.08s WALL ( 116 calls)
|
|
vloc_psi : 1.37s CPU 1.40s WALL ( 116 calls)
|
|
add_vuspsi : 0.05s CPU 0.04s WALL ( 116 calls)
|
|
|
|
General routines
|
|
calbec : 0.10s CPU 0.12s WALL ( 172 calls)
|
|
fft : 1.47s CPU 1.52s WALL ( 530 calls)
|
|
fftw : 1.46s CPU 1.48s WALL ( 916 calls)
|
|
|
|
|
|
PWSCF : 12.50s CPU 12.62s WALL
|
|
|
|
|
|
This run was terminated on: 10: 4: 1 12Jul2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|