mirror of https://gitlab.com/QEF/q-e.git
1067 lines
37 KiB
Plaintext
1067 lines
37 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:48:51
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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 multi-threaded version, running on 4 processor cores
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Reading input from langevin.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 H.pbe-rrkjus.UPF: wavefunction(s) 1S 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 577 293 69 15561 5521 683
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bravais-lattice index = 8
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lattice parameter (alat) = 6.0000 a.u.
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unit-cell volume = 324.0000 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 2.00
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number of Kohn-Sham states= 20
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 200.0000 Ry
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convergence threshold = 1.0E-08
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mixing beta = 0.3000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
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nstep = 10
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celldm(1)= 6.000000 celldm(2)= 1.000000 celldm(3)= 1.500000
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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 1.500000 )
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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 0.666667 )
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PseudoPot. # 1 for H read from file:
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/home/fs395/scratch/QE/espresso/test-suite/..//pseudo/H.pbe-rrkjus.UPF
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MD5 check sum: 7cc9d459525c9a0585f487a71c3c9563
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Pseudo is Ultrasoft, Zval = 1.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1061 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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H 1.00 1.00100 H ( 1.00)
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No symmetry found
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Cartesian axes
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site n. atom positions (alat units)
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1 H tau( 1) = ( 0.4724315 0.4724315 0.9129549 )
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2 H tau( 2) = ( 0.4724315 0.4724315 0.6618169 )
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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: 7781 G-vectors FFT dimensions: ( 27, 27, 45)
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Smooth grid: 2761 G-vectors FFT dimensions: ( 20, 20, 30)
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Estimated max dynamical RAM per process > 6.39MB
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Initial potential from superposition of free atoms
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starting charge 1.80759, renormalised to 2.00000
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Starting wfc are 2 randomized atomic wfcs + 18 random wfc
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total cpu time spent up to now is 0.1 secs
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per-process dynamical memory: 4.7 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 5.0
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total cpu time spent up to now is 0.2 secs
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total energy = -2.47830616 Ry
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Harris-Foulkes estimate = -2.59810230 Ry
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estimated scf accuracy < 0.40152494 Ry
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iteration # 2 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 1.0
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total cpu time spent up to now is 0.2 secs
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total energy = -2.39240911 Ry
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Harris-Foulkes estimate = -2.48324473 Ry
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estimated scf accuracy < 0.15570422 Ry
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iteration # 3 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 7.79E-03, avg # of iterations = 1.0
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total cpu time spent up to now is 0.3 secs
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total energy = -2.41848701 Ry
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Harris-Foulkes estimate = -2.41460200 Ry
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estimated scf accuracy < 0.00279673 Ry
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iteration # 4 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.40E-04, avg # of iterations = 5.0
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total cpu time spent up to now is 0.3 secs
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total energy = -2.41287140 Ry
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Harris-Foulkes estimate = -2.42245879 Ry
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estimated scf accuracy < 0.01883856 Ry
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iteration # 5 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.40E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.4 secs
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total energy = -2.41483195 Ry
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Harris-Foulkes estimate = -2.41486029 Ry
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estimated scf accuracy < 0.00008138 Ry
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iteration # 6 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.07E-06, avg # of iterations = 2.0
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total cpu time spent up to now is 0.4 secs
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total energy = -2.41482111 Ry
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Harris-Foulkes estimate = -2.41488335 Ry
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estimated scf accuracy < 0.00011825 Ry
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iteration # 7 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.07E-06, avg # of iterations = 1.0
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total cpu time spent up to now is 0.4 secs
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total energy = -2.41483355 Ry
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Harris-Foulkes estimate = -2.41483324 Ry
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estimated scf accuracy < 0.00000154 Ry
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iteration # 8 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 7.70E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 0.5 secs
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total energy = -2.41483317 Ry
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Harris-Foulkes estimate = -2.41483356 Ry
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estimated scf accuracy < 0.00000115 Ry
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iteration # 9 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 5.73E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 0.5 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev):
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-10.6135 0.7824 1.0443 6.8396 10.1431 10.1431 11.8810 12.8825
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15.8852 17.7482 17.7482 17.9585 17.9585 18.7675 19.0055 21.9081
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22.5995 24.8714 25.6353 25.6353
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highest occupied, lowest unoccupied level (ev): -10.6135 0.7824
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! total energy = -2.41483354 Ry
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Harris-Foulkes estimate = -2.41483332 Ry
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estimated scf accuracy < 1.2E-09 Ry
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convergence has been achieved in 9 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = -0.00000006 -0.00000008 0.00001913
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atom 2 type 1 force = 0.00000006 0.00000008 -0.00001913
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Total force = 0.000027 Total SCF correction = 0.000003
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Over-damped Langevin Dynamics Calculation
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Integration step = 1.00 a.u.,
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Entering Dynamics: iteration = 1
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|F| = 2.7047076744861084E-005
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|CHI| = 3.4974192807008017E-002
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ATOMIC_POSITIONS (angstrom)
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H 1.500000000 1.500000000 2.911786381 0 0 1
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H 1.500000000 1.500000000 2.088213619 0 0 1
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Writing output data file pwscf.save
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NEW-OLD atomic charge density approx. for the potential
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total cpu time spent up to now is 0.6 secs
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per-process dynamical memory: 4.8 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 2.0
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total cpu time spent up to now is 0.7 secs
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total energy = -2.41425391 Ry
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Harris-Foulkes estimate = -2.41436340 Ry
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estimated scf accuracy < 0.00039767 Ry
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iteration # 2 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.99E-05, avg # of iterations = 1.0
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total cpu time spent up to now is 0.7 secs
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total energy = -2.41419994 Ry
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Harris-Foulkes estimate = -2.41426255 Ry
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estimated scf accuracy < 0.00013322 Ry
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iteration # 3 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 6.66E-06, avg # of iterations = 1.0
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total cpu time spent up to now is 0.8 secs
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total energy = -2.41421594 Ry
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Harris-Foulkes estimate = -2.41421540 Ry
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estimated scf accuracy < 0.00000094 Ry
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iteration # 4 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.71E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 0.8 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev):
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-10.5070 0.8149 0.8765 6.8318 10.1205 10.1205 11.8576 12.6916
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15.8995 17.6897 17.6897 17.9477 17.9477 18.7324 18.9888 21.8563
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22.5571 24.8374 25.6114 25.6114
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highest occupied, lowest unoccupied level (ev): -10.5070 0.8149
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! total energy = -2.41421614 Ry
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Harris-Foulkes estimate = -2.41421594 Ry
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estimated scf accuracy < 6.6E-09 Ry
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convergence has been achieved in 4 iterations
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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 -0.02430100
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atom 2 type 1 force = 0.00000000 0.00000000 0.02430100
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Total force = 0.034367 Total SCF correction = 0.000015
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Entering Dynamics: iteration = 2
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|F| = 3.4366797647062394E-002
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|CHI| = 1.3912920532596310E-002
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ATOMIC_POSITIONS (angstrom)
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H 1.500000000 1.500000000 2.904132851 0 0 1
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H 1.500000000 1.500000000 2.095867149 0 0 1
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Writing output data file pwscf.save
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NEW-OLD atomic charge density approx. for the potential
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total cpu time spent up to now is 0.9 secs
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per-process dynamical memory: 4.8 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 2.0
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total cpu time spent up to now is 0.9 secs
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total energy = -2.41473632 Ry
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Harris-Foulkes estimate = -2.41477268 Ry
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estimated scf accuracy < 0.00013321 Ry
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iteration # 2 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 6.66E-06, avg # of iterations = 1.0
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total cpu time spent up to now is 1.0 secs
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total energy = -2.41471784 Ry
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Harris-Foulkes estimate = -2.41473913 Ry
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estimated scf accuracy < 0.00004494 Ry
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iteration # 3 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.25E-06, avg # of iterations = 1.0
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total cpu time spent up to now is 1.0 secs
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total energy = -2.41472327 Ry
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Harris-Foulkes estimate = -2.41472311 Ry
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estimated scf accuracy < 0.00000029 Ry
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iteration # 4 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.43E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 1.1 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev):
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-10.5688 0.7959 0.9749 6.8367 10.1335 10.1335 11.8712 12.8023
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15.8915 17.7240 17.7240 17.9536 17.9537 18.7529 18.9983 21.8865
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22.5823 24.8575 25.6253 25.6253
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highest occupied, lowest unoccupied level (ev): -10.5688 0.7959
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! total energy = -2.41472335 Ry
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Harris-Foulkes estimate = -2.41472328 Ry
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estimated scf accuracy < 1.0E-09 Ry
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convergence has been achieved in 4 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = -0.00000003 -0.00000003 -0.01058079
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atom 2 type 1 force = 0.00000003 0.00000003 0.01058079
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Total force = 0.014964 Total SCF correction = 0.000023
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Entering Dynamics: iteration = 3
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|F| = 1.4963502670145210E-002
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|CHI| = 1.1124427890148839E-002
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ATOMIC_POSITIONS (angstrom)
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H 1.500000000 1.500000000 2.902696328 0 0 1
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H 1.500000000 1.500000000 2.097303672 0 0 1
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Writing output data file pwscf.save
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NEW-OLD atomic charge density approx. for the potential
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total cpu time spent up to now is 1.1 secs
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per-process dynamical memory: 4.8 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 2.0
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total cpu time spent up to now is 1.2 secs
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total energy = -2.41477392 Ry
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Harris-Foulkes estimate = -2.41477523 Ry
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estimated scf accuracy < 0.00000478 Ry
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iteration # 2 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 2.39E-07, avg # of iterations = 1.0
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total cpu time spent up to now is 1.2 secs
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total energy = -2.41477327 Ry
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Harris-Foulkes estimate = -2.41477402 Ry
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estimated scf accuracy < 0.00000161 Ry
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iteration # 3 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 8.03E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 1.3 secs
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total energy = -2.41477346 Ry
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Harris-Foulkes estimate = -2.41477345 Ry
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estimated scf accuracy < 0.00000001 Ry
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iteration # 4 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 5.35E-10, avg # of iterations = 1.0
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total cpu time spent up to now is 1.3 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev):
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-10.5804 0.7924 0.9933 6.8375 10.1361 10.1361 11.8737 12.8233
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15.8902 17.7304 17.7304 17.9551 17.9551 18.7567 19.0002 21.8922
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22.5868 24.8611 25.6279 25.6279
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highest occupied, lowest unoccupied level (ev): -10.5804 0.7924
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! total energy = -2.41477346 Ry
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Harris-Foulkes estimate = -2.41477346 Ry
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estimated scf accuracy < 7.1E-12 Ry
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convergence has been achieved in 4 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = -0.00000001 -0.00000001 -0.00786347
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atom 2 type 1 force = 0.00000001 0.00000001 0.00786347
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Total force = 0.011121 Total SCF correction = 0.000004
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Entering Dynamics: iteration = 4
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|F| = 1.1120626985838314E-002
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|CHI| = 0.13925736566619396
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ATOMIC_POSITIONS (angstrom)
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H 1.500000000 1.500000000 2.846427170 0 0 1
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H 1.500000000 1.500000000 2.153572830 0 0 1
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Writing output data file pwscf.save
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NEW-OLD atomic charge density approx. for the potential
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total cpu time spent up to now is 1.4 secs
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per-process dynamical memory: 4.8 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 3.0
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total cpu time spent up to now is 1.5 secs
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total energy = -2.40247168 Ry
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Harris-Foulkes estimate = -2.40479689 Ry
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estimated scf accuracy < 0.00848442 Ry
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iteration # 2 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 4.24E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 1.5 secs
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total energy = -2.40122566 Ry
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Harris-Foulkes estimate = -2.40264499 Ry
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estimated scf accuracy < 0.00288716 Ry
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iteration # 3 ecut= 25.00 Ry beta=0.30
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Davidson diagonalization with overlap
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ethr = 1.44E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 1.5 secs
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total energy = -2.40159059 Ry
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Harris-Foulkes estimate = -2.40158281 Ry
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estimated scf accuracy < 0.00001522 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.61E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -2.40159082 Ry
|
|
Harris-Foulkes estimate = -2.40159245 Ry
|
|
estimated scf accuracy < 0.00000568 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.84E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev):
|
|
|
|
-11.0869 0.6462 1.6798 6.8505 10.2437 10.2437 11.9756 13.7100
|
|
15.8168 17.9735 17.9735 18.0058 18.0059 18.9020 19.0714 22.1273
|
|
22.7414 25.0020 25.7317 25.7317
|
|
|
|
highest occupied, lowest unoccupied level (ev): -11.0869 0.6462
|
|
|
|
! total energy = -2.40159334 Ry
|
|
Harris-Foulkes estimate = -2.40159161 Ry
|
|
estimated scf accuracy < 9.6E-09 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000030 0.00000030 0.15131497
|
|
atom 2 type 1 force = -0.00000030 -0.00000030 -0.15131497
|
|
|
|
Total force = 0.213992 Total SCF correction = 0.000059
|
|
|
|
Entering Dynamics: iteration = 5
|
|
|
|
|F| = 0.21399168829675497
|
|
|CHI| = 1.6049071513238565E-003
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
H 1.500000000 1.500000000 2.925899073 0 0 1
|
|
H 1.500000000 1.500000000 2.074100927 0 0 1
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
per-process dynamical memory: 4.8 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
total energy = -2.41372364 Ry
|
|
Harris-Foulkes estimate = -2.41842662 Ry
|
|
estimated scf accuracy < 0.01624899 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.12E-04, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
total energy = -2.41168774 Ry
|
|
Harris-Foulkes estimate = -2.41412591 Ry
|
|
estimated scf accuracy < 0.00528059 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.64E-04, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
total energy = -2.41231593 Ry
|
|
Harris-Foulkes estimate = -2.41228837 Ry
|
|
estimated scf accuracy < 0.00005548 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.77E-06, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
total energy = -2.41231711 Ry
|
|
Harris-Foulkes estimate = -2.41231761 Ry
|
|
estimated scf accuracy < 0.00000752 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.76E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
total energy = -2.41231946 Ry
|
|
Harris-Foulkes estimate = -2.41231789 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 6 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.73E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev):
|
|
|
|
-10.3947 0.6943 0.8497 6.8228 10.0986 10.0986 11.8340 12.4961
|
|
15.9130 17.6269 17.6269 17.9365 17.9366 18.6952 18.9721 21.8027
|
|
22.5095 24.8023 25.5875 25.5875
|
|
|
|
highest occupied, lowest unoccupied level (ev): -10.3947 0.6943
|
|
|
|
! total energy = -2.41232099 Ry
|
|
Harris-Foulkes estimate = -2.41231947 Ry
|
|
estimated scf accuracy < 6.8E-09 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00000000 -0.00000000 -0.04616430
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.04616430
|
|
|
|
Total force = 0.065286 Total SCF correction = 0.000087
|
|
|
|
Entering Dynamics: iteration = 6
|
|
|
|
|F| = 6.5286186083340345E-002
|
|
|CHI| = 6.4140020356836899E-002
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
H 1.500000000 1.500000000 2.877469755 0 0 1
|
|
H 1.500000000 1.500000000 2.122530245 0 0 1
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
per-process dynamical memory: 4.8 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
total energy = -2.41351683 Ry
|
|
Harris-Foulkes estimate = -2.41501510 Ry
|
|
estimated scf accuracy < 0.00551859 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.76E-04, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
total energy = -2.41271418 Ry
|
|
Harris-Foulkes estimate = -2.41362784 Ry
|
|
estimated scf accuracy < 0.00188303 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.42E-05, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
total energy = -2.41294655 Ry
|
|
Harris-Foulkes estimate = -2.41294105 Ry
|
|
estimated scf accuracy < 0.00000997 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.98E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
total energy = -2.41294738 Ry
|
|
Harris-Foulkes estimate = -2.41294732 Ry
|
|
estimated scf accuracy < 0.00000215 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.07E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev):
|
|
|
|
-10.7964 0.7279 1.3097 6.8476 10.1817 10.1817 11.9191 13.2071
|
|
15.8574 17.8415 17.8415 17.9763 17.9763 18.8230 19.0328 21.9949
|
|
22.6619 24.9258 25.6738 25.6738
|
|
|
|
highest occupied, lowest unoccupied level (ev): -10.7964 0.7279
|
|
|
|
! total energy = -2.41294903 Ry
|
|
Harris-Foulkes estimate = -2.41294769 Ry
|
|
estimated scf accuracy < 9.2E-09 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000023 0.00000023 0.04934826
|
|
atom 2 type 1 force = -0.00000023 -0.00000023 -0.04934826
|
|
|
|
Total force = 0.069789 Total SCF correction = 0.000060
|
|
|
|
Entering Dynamics: iteration = 7
|
|
|
|
|F| = 6.9788978460240486E-002
|
|
|CHI| = 0.12086289536750185
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
H 1.500000000 1.500000000 2.948808787 0 0 1
|
|
H 1.500000000 1.500000000 2.051191213 0 0 1
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
per-process dynamical memory: 4.8 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
total energy = -2.40807627 Ry
|
|
Harris-Foulkes estimate = -2.41130318 Ry
|
|
estimated scf accuracy < 0.01140004 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.70E-04, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
total energy = -2.40661469 Ry
|
|
Harris-Foulkes estimate = -2.40834170 Ry
|
|
estimated scf accuracy < 0.00376323 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.88E-04, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
total energy = -2.40705321 Ry
|
|
Harris-Foulkes estimate = -2.40703474 Ry
|
|
estimated scf accuracy < 0.00003577 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.79E-06, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
total energy = -2.40705470 Ry
|
|
Harris-Foulkes estimate = -2.40705411 Ry
|
|
estimated scf accuracy < 0.00000403 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.02E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
total energy = -2.40705633 Ry
|
|
Harris-Foulkes estimate = -2.40705510 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 6 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.38E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev):
|
|
|
|
-10.2247 0.3932 0.9034 6.8018 10.0643 10.0643 11.7950 12.1976
|
|
15.9333 17.5228 17.5228 17.9177 17.9177 18.6331 18.9421 21.7185
|
|
22.4238 24.7443 25.5481 25.5481
|
|
|
|
highest occupied, lowest unoccupied level (ev): -10.2247 0.3932
|
|
|
|
! total energy = -2.40705753 Ry
|
|
Harris-Foulkes estimate = -2.40705634 Ry
|
|
estimated scf accuracy < 2.5E-09 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.07406972
|
|
atom 2 type 1 force = -0.00000000 -0.00000000 0.07406972
|
|
|
|
Total force = 0.104750 Total SCF correction = 0.000071
|
|
|
|
Entering Dynamics: iteration = 8
|
|
|
|
|F| = 0.10475040068891349
|
|
|CHI| = 0.10045823045701396
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
H 1.500000000 1.500000000 2.947202722 0 0 1
|
|
H 1.500000000 1.500000000 2.052797278 0 0 1
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 2.7 secs
|
|
|
|
per-process dynamical memory: 4.8 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
total energy = -2.40750230 Ry
|
|
Harris-Foulkes estimate = -2.40750361 Ry
|
|
estimated scf accuracy < 0.00000490 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.45E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
total energy = -2.40750162 Ry
|
|
Harris-Foulkes estimate = -2.40750240 Ry
|
|
estimated scf accuracy < 0.00000167 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.37E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.9 secs
|
|
|
|
total energy = -2.40750181 Ry
|
|
Harris-Foulkes estimate = -2.40750181 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.08E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev):
|
|
|
|
-10.2366 0.4142 0.8995 6.8032 10.0663 10.0663 11.7972 12.2174
|
|
15.9337 17.5299 17.5299 17.9183 17.9183 18.6371 18.9432 21.7242
|
|
22.4298 24.7481 25.5506 25.5506
|
|
|
|
highest occupied, lowest unoccupied level (ev): -10.2366 0.4142
|
|
|
|
! total energy = -2.40750181 Ry
|
|
Harris-Foulkes estimate = -2.40750181 Ry
|
|
estimated scf accuracy < 9.1E-12 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00000000 -0.00000000 -0.07234225
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.07234225
|
|
|
|
Total force = 0.102307 Total SCF correction = 0.000003
|
|
|
|
Entering Dynamics: iteration = 9
|
|
|
|
|F| = 0.10230739739274608
|
|
|CHI| = 2.5934106999370571E-002
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
H 1.500000000 1.500000000 2.918624998 0 0 1
|
|
H 1.500000000 1.500000000 2.081375002 0 0 1
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
per-process dynamical memory: 4.8 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
total energy = -2.41361029 Ry
|
|
Harris-Foulkes estimate = -2.41405288 Ry
|
|
estimated scf accuracy < 0.00164747 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.24E-05, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
total energy = -2.41337544 Ry
|
|
Harris-Foulkes estimate = -2.41364306 Ry
|
|
estimated scf accuracy < 0.00056335 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.82E-05, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
total energy = -2.41344265 Ry
|
|
Harris-Foulkes estimate = -2.41344073 Ry
|
|
estimated scf accuracy < 0.00000313 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.56E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
total energy = -2.41344311 Ry
|
|
Harris-Foulkes estimate = -2.41344274 Ry
|
|
estimated scf accuracy < 0.00000016 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.88E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev):
|
|
|
|
-10.4515 0.7888 0.8317 6.8281 10.1099 10.1099 11.8462 12.5961
|
|
15.9065 17.6596 17.6596 17.9414 17.9415 18.7145 18.9804 21.8305
|
|
22.5347 24.8210 25.6001 25.6001
|
|
|
|
highest occupied, lowest unoccupied level (ev): -10.4515 0.7888
|
|
|
|
! total energy = -2.41344358 Ry
|
|
Harris-Foulkes estimate = -2.41344313 Ry
|
|
estimated scf accuracy < 4.1E-09 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00000012 -0.00000012 -0.03531456
|
|
atom 2 type 1 force = 0.00000012 0.00000012 0.03531456
|
|
|
|
Total force = 0.049942 Total SCF correction = 0.000034
|
|
|
|
Entering Dynamics: iteration = 10
|
|
|
|
|F| = 4.9942326870802266E-002
|
|
|CHI| = 1.6909726987041615E-002
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
H 1.500000000 1.500000000 2.893609976 0 0 1
|
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H 1.500000000 1.500000000 2.106390024 0 0 1
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The maximum number of steps has been reached.
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End of molecular dynamics calculation
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Writing output data file pwscf.save
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init_run : 0.12s CPU 0.10s WALL ( 1 calls)
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electrons : 4.01s CPU 2.28s WALL ( 10 calls)
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update_pot : 0.53s CPU 0.47s WALL ( 9 calls)
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forces : 0.27s CPU 0.18s WALL ( 10 calls)
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Called by init_run:
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wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
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potinit : 0.05s CPU 0.04s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.72s CPU 0.62s WALL ( 52 calls)
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sum_band : 0.99s CPU 0.30s WALL ( 52 calls)
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v_of_rho : 1.96s CPU 1.28s WALL ( 62 calls)
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newd : 0.27s CPU 0.07s WALL ( 62 calls)
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mix_rho : 0.08s CPU 0.08s WALL ( 52 calls)
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Called by c_bands:
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init_us_2 : 0.01s CPU 0.00s WALL ( 105 calls)
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|
regterg : 0.71s CPU 0.60s WALL ( 52 calls)
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Called by sum_band:
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|
sum_band:bec : 0.00s CPU 0.00s WALL ( 52 calls)
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|
addusdens : 0.23s CPU 0.06s WALL ( 52 calls)
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|
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Called by *egterg:
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|
h_psi : 0.48s CPU 0.39s WALL ( 128 calls)
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|
s_psi : 0.00s CPU 0.00s WALL ( 128 calls)
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|
g_psi : 0.00s CPU 0.00s WALL ( 75 calls)
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|
rdiaghg : 0.05s CPU 0.06s WALL ( 118 calls)
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Called by h_psi:
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|
h_psi:pot : 0.48s CPU 0.39s WALL ( 128 calls)
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|
h_psi:calbec : 0.00s CPU 0.01s WALL ( 128 calls)
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|
vloc_psi : 0.47s CPU 0.38s WALL ( 128 calls)
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|
add_vuspsi : 0.00s CPU 0.00s WALL ( 128 calls)
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|
|
|
General routines
|
|
calbec : 0.03s CPU 0.01s WALL ( 220 calls)
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|
fft : 1.63s CPU 0.72s WALL ( 981 calls)
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|
ffts : 0.06s CPU 0.03s WALL ( 114 calls)
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|
fftw : 0.70s CPU 0.39s WALL ( 2890 calls)
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|
interpolate : 0.37s CPU 0.12s WALL ( 114 calls)
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|
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
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PWSCF : 5.11s CPU 3.26s WALL
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|
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|
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This run was terminated on: 23:48:55 2Mar2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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