mirror of https://gitlab.com/QEF/q-e.git
1148 lines
39 KiB
Plaintext
1148 lines
39 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:48:55
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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_smc.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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The old energy is: -2.41483354 Ry
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The new energy is: -2.41421614 Ry
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The possibility to accept this step is: 0.8487002
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Nervously waiting for the fate ...
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The fate says: 0.3607325
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The new config is accepted
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The current acceptance is : 1.000000
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Entering Dynamics: iteration = 2
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|F| = 3.4366797647062394E-002
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|CHI| = 7.9488250593824139E-002
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ATOMIC_POSITIONS (angstrom)
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H 1.500000000 1.500000000 2.928670142 0 0 1
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H 1.500000000 1.500000000 2.071329858 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 = 3.0
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total cpu time spent up to now is 0.9 secs
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total energy = -2.41187636 Ry
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Harris-Foulkes estimate = -2.41204471 Ry
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estimated scf accuracy < 0.00061538 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 = 3.08E-05, 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 = -2.41179278 Ry
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Harris-Foulkes estimate = -2.41188950 Ry
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estimated scf accuracy < 0.00020704 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 = 1.04E-05, 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 = -2.41181728 Ry
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Harris-Foulkes estimate = -2.41181645 Ry
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estimated scf accuracy < 0.00000145 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 = 7.27E-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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total energy = -2.41181745 Ry
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Harris-Foulkes estimate = -2.41181729 Ry
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estimated scf accuracy < 0.00000002 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 = 7.69E-10, 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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-10.3742 0.6577 0.8559 6.8200 10.0938 10.0938 11.8286 12.4582
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15.9164 17.6140 17.6140 17.9337 17.9337 18.6873 18.9673 21.7921
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22.4991 24.7947 25.5822 25.5822
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highest occupied, lowest unoccupied level (ev): -10.3742 0.6577
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! total energy = -2.41181760 Ry
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Harris-Foulkes estimate = -2.41181745 Ry
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estimated scf accuracy < 3.5E-10 Ry
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convergence has been achieved in 5 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 -0.04999548
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atom 2 type 1 force = -0.00000000 -0.00000000 0.04999548
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Total force = 0.070704 Total SCF correction = 0.000024
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The old energy is: -2.41421614 Ry
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The new energy is: -2.41181760 Ry
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The possibility to accept this step is: 0.5962387
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Nervously waiting for the fate ...
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The fate says: 0.9923168
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The new config is not accepted
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The current acceptance is : 0.500000
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Entering Dynamics: iteration = 3
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|F| = 3.4366797647062394E-002
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|CHI| = 2.7176833650306580E-002
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ATOMIC_POSITIONS (angstrom)
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H 1.500000000 1.500000000 2.888757690 0 0 1
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H 1.500000000 1.500000000 2.111242310 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 1.2 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 1.3 secs
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total energy = -2.41480996 Ry
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Harris-Foulkes estimate = -2.41579159 Ry
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estimated scf accuracy < 0.00362008 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 = 1.81E-04, 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 = -2.41428853 Ry
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Harris-Foulkes estimate = -2.41488307 Ry
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estimated scf accuracy < 0.00123385 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 = 6.17E-05, 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 = -2.41443939 Ry
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Harris-Foulkes estimate = -2.41443557 Ry
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estimated scf accuracy < 0.00000672 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 = 3.36E-07, avg # of iterations = 1.0
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total cpu time spent up to now is 1.4 secs
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total energy = -2.41444015 Ry
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Harris-Foulkes estimate = -2.41443975 Ry
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estimated scf accuracy < 0.00000085 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 = 4.26E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 1.4 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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-10.6974 0.7570 1.1697 6.8441 10.1608 10.1608 11.8988 13.0323
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15.8722 17.7922 17.7922 17.9664 17.9665 18.7936 19.0185 21.9484
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22.6296 24.8972 25.6533 25.6533
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highest occupied, lowest unoccupied level (ev): -10.6974 0.7570
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! total energy = -2.41444120 Ry
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Harris-Foulkes estimate = -2.41444028 Ry
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estimated scf accuracy < 6.8E-09 Ry
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convergence has been achieved in 5 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00000010 0.00000010 0.02143227
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atom 2 type 1 force = -0.00000010 -0.00000010 -0.02143227
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Total force = 0.030310 Total SCF correction = 0.000051
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The old energy is: -2.41421614 Ry
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The new energy is: -2.41444120 Ry
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The possibility to accept this step is: 1.0911907
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Nervously waiting for the fate ...
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The fate says: 0.1354728
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The new config is accepted
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The current acceptance is : 0.666667
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Entering Dynamics: iteration = 4
|
|
|
|
|F| = 3.0309807641460806E-002
|
|
|CHI| = 0.10898712598887936
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
H 1.500000000 1.500000000 2.940880484 0 0 1
|
|
H 1.500000000 1.500000000 2.059119516 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 1.5 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 1.6 secs
|
|
|
|
total energy = -2.40969858 Ry
|
|
Harris-Foulkes estimate = -2.41138115 Ry
|
|
estimated scf accuracy < 0.00602179 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.01E-04, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -2.40891055 Ry
|
|
Harris-Foulkes estimate = -2.40983441 Ry
|
|
estimated scf accuracy < 0.00200138 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-04, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
total energy = -2.40914514 Ry
|
|
Harris-Foulkes estimate = -2.40913598 Ry
|
|
estimated scf accuracy < 0.00001710 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.55E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
total energy = -2.40914624 Ry
|
|
Harris-Foulkes estimate = -2.40914542 Ry
|
|
estimated scf accuracy < 0.00000124 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.20E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
total energy = -2.40914706 Ry
|
|
Harris-Foulkes estimate = -2.40914637 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 6 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.12E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev):
|
|
|
|
-10.2825 0.4977 0.8849 6.8095 10.0756 10.0756 11.8081 12.2978
|
|
15.9270 17.5588 17.5588 17.9239 17.9239 18.6545 18.9521 21.7471
|
|
22.4543 24.7641 25.5614 25.5614
|
|
|
|
highest occupied, lowest unoccupied level (ev): -10.2825 0.4977
|
|
|
|
! total energy = -2.40914773 Ry
|
|
Harris-Foulkes estimate = -2.40914706 Ry
|
|
estimated scf accuracy < 5.0E-10 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00000001 -0.00000001 -0.06535342
|
|
atom 2 type 1 force = 0.00000001 0.00000001 0.06535342
|
|
|
|
Total force = 0.092424 Total SCF correction = 0.000054
|
|
The old energy is: -2.41444120 Ry
|
|
The new energy is: -2.40914773 Ry
|
|
The possibility to accept this step is: 0.2204382
|
|
|
|
Nervously waiting for the fate ...
|
|
|
|
The fate says: 0.8085039
|
|
The new config is not accepted
|
|
The current acceptance is : 0.500000
|
|
|
|
Entering Dynamics: iteration = 5
|
|
|
|
|F| = 3.0309807641460806E-002
|
|
|CHI| = 8.2274377677988439E-002
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
H 1.500000000 1.500000000 2.930884980 0 0 1
|
|
H 1.500000000 1.500000000 2.069115020 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 1.9 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 1.9 secs
|
|
|
|
total energy = -2.41140649 Ry
|
|
Harris-Foulkes estimate = -2.41145999 Ry
|
|
estimated scf accuracy < 0.00019886 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.94E-06, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
total energy = -2.41137867 Ry
|
|
Harris-Foulkes estimate = -2.41141051 Ry
|
|
estimated scf accuracy < 0.00006773 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.39E-06, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
total energy = -2.41138667 Ry
|
|
Harris-Foulkes estimate = -2.41138642 Ry
|
|
estimated scf accuracy < 0.00000041 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.04E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev):
|
|
|
|
-10.3576 0.6287 0.8611 6.8183 10.0903 10.0903 11.8248 12.4285
|
|
15.9190 17.6040 17.6040 17.9314 17.9314 18.6813 18.9643 21.7840
|
|
22.4912 24.7893 25.5785 25.5785
|
|
|
|
highest occupied, lowest unoccupied level (ev): -10.3576 0.6287
|
|
|
|
! total energy = -2.41138678 Ry
|
|
Harris-Foulkes estimate = -2.41138667 Ry
|
|
estimated scf accuracy < 2.2E-09 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00000007 -0.00000007 -0.05293866
|
|
atom 2 type 1 force = 0.00000007 0.00000007 0.05293866
|
|
|
|
Total force = 0.074867 Total SCF correction = 0.000030
|
|
The old energy is: -2.41444120 Ry
|
|
The new energy is: -2.41138678 Ry
|
|
The possibility to accept this step is: 0.4049198
|
|
|
|
Nervously waiting for the fate ...
|
|
|
|
The fate says: 0.3819880
|
|
The new config is accepted
|
|
The current acceptance is : 0.600000
|
|
|
|
Entering Dynamics: iteration = 6
|
|
|
|
|F| = 7.4866573322913826E-002
|
|
|CHI| = 1.1869018342401335E-002
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
H 1.500000000 1.500000000 2.898429840 0 0 1
|
|
H 1.500000000 1.500000000 2.101570160 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 2.2 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 2.2 secs
|
|
|
|
total energy = -2.41506806 Ry
|
|
Harris-Foulkes estimate = -2.41569750 Ry
|
|
estimated scf accuracy < 0.00232409 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.16E-04, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
total energy = -2.41473601 Ry
|
|
Harris-Foulkes estimate = -2.41511513 Ry
|
|
estimated scf accuracy < 0.00079152 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.96E-05, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
total energy = -2.41483205 Ry
|
|
Harris-Foulkes estimate = -2.41482945 Ry
|
|
estimated scf accuracy < 0.00000443 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.21E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
total energy = -2.41483263 Ry
|
|
Harris-Foulkes estimate = -2.41483221 Ry
|
|
estimated scf accuracy < 0.00000033 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.65E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev):
|
|
|
|
-10.6154 0.7816 1.0478 6.8399 10.1436 10.1436 11.8816 12.8867
|
|
15.8841 17.7496 17.7496 17.9582 17.9583 18.7682 19.0061 21.9094
|
|
22.6004 24.8725 25.6358 25.6358
|
|
|
|
highest occupied, lowest unoccupied level (ev): -10.6154 0.7816
|
|
|
|
! total energy = -2.41483329 Ry
|
|
Harris-Foulkes estimate = -2.41483268 Ry
|
|
estimated scf accuracy < 4.8E-09 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00000001 -0.00000001 0.00057778
|
|
atom 2 type 1 force = 0.00000001 0.00000001 -0.00057778
|
|
|
|
Total force = 0.000817 Total SCF correction = 0.000041
|
|
The old energy is: -2.41138678 Ry
|
|
The new energy is: -2.41483329 Ry
|
|
The possibility to accept this step is: 2.3658379
|
|
|
|
Nervously waiting for the fate ...
|
|
|
|
The fate says: 0.1624929
|
|
The new config is accepted
|
|
The current acceptance is : 0.666667
|
|
|
|
Entering Dynamics: iteration = 7
|
|
|
|
|F| = 8.1710354276023900E-004
|
|
|CHI| = 6.2386652282084114E-002
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
H 1.500000000 1.500000000 2.875391452 0 0 1
|
|
H 1.500000000 1.500000000 2.124608548 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 2.5 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 2.5 secs
|
|
|
|
total energy = -2.41267316 Ry
|
|
Harris-Foulkes estimate = -2.41304400 Ry
|
|
estimated scf accuracy < 0.00134788 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.74E-05, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
total energy = -2.41248327 Ry
|
|
Harris-Foulkes estimate = -2.41270176 Ry
|
|
estimated scf accuracy < 0.00045418 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.27E-05, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
total energy = -2.41253942 Ry
|
|
Harris-Foulkes estimate = -2.41253787 Ry
|
|
estimated scf accuracy < 0.00000274 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.37E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.7 secs
|
|
|
|
total energy = -2.41253975 Ry
|
|
Harris-Foulkes estimate = -2.41253949 Ry
|
|
estimated scf accuracy < 0.00000011 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.33E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev):
|
|
|
|
-10.8154 0.7229 1.3348 6.8480 10.1855 10.1855 11.9225 13.2392
|
|
15.8581 17.8501 17.8501 17.9787 17.9788 18.8282 19.0346 22.0032
|
|
22.6676 24.9305 25.6775 25.6775
|
|
|
|
highest occupied, lowest unoccupied level (ev): -10.8154 0.7229
|
|
|
|
! total energy = -2.41254010 Ry
|
|
Harris-Foulkes estimate = -2.41253977 Ry
|
|
estimated scf accuracy < 1.9E-09 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000008 0.00000008 0.05491406
|
|
atom 2 type 1 force = -0.00000008 -0.00000008 -0.05491406
|
|
|
|
Total force = 0.077660 Total SCF correction = 0.000031
|
|
The old energy is: -2.41483329 Ry
|
|
The new energy is: -2.41254010 Ry
|
|
The possibility to accept this step is: 0.4824597
|
|
|
|
Nervously waiting for the fate ...
|
|
|
|
The fate says: 0.2835573
|
|
The new config is accepted
|
|
The current acceptance is : 0.714286
|
|
|
|
Entering Dynamics: iteration = 8
|
|
|
|
|F| = 7.7660211789913738E-002
|
|
|CHI| = 8.3806809574650716E-004
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
H 1.500000000 1.500000000 2.904137130 0 0 1
|
|
H 1.500000000 1.500000000 2.095862870 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 2.8 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 2.9 secs
|
|
|
|
total energy = -2.41491477 Ry
|
|
Harris-Foulkes estimate = -2.41549547 Ry
|
|
estimated scf accuracy < 0.00207520 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.04E-04, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.9 secs
|
|
|
|
total energy = -2.41463911 Ry
|
|
Harris-Foulkes estimate = -2.41496190 Ry
|
|
estimated scf accuracy < 0.00068783 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.44E-05, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
total energy = -2.41472224 Ry
|
|
Harris-Foulkes estimate = -2.41471930 Ry
|
|
estimated scf accuracy < 0.00000541 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.71E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
total energy = -2.41472269 Ry
|
|
Harris-Foulkes estimate = -2.41472229 Ry
|
|
estimated scf accuracy < 0.00000016 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.17E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev):
|
|
|
|
-10.5688 0.7962 0.9747 6.8364 10.1335 10.1335 11.8711 12.8019
|
|
15.8914 17.7239 17.7239 17.9544 17.9545 18.7528 18.9987 21.8862
|
|
22.5821 24.8569 25.6251 25.6251
|
|
|
|
highest occupied, lowest unoccupied level (ev): -10.5688 0.7962
|
|
|
|
! total energy = -2.41472317 Ry
|
|
Harris-Foulkes estimate = -2.41472271 Ry
|
|
estimated scf accuracy < 1.9E-09 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00000003 -0.00000003 -0.01063881
|
|
atom 2 type 1 force = 0.00000003 0.00000003 0.01063881
|
|
|
|
Total force = 0.015046 Total SCF correction = 0.000040
|
|
The old energy is: -2.41254010 Ry
|
|
The new energy is: -2.41472317 Ry
|
|
The possibility to accept this step is: 1.9096121
|
|
|
|
Nervously waiting for the fate ...
|
|
|
|
The fate says: 0.7744407
|
|
The new config is accepted
|
|
The current acceptance is : 0.750000
|
|
|
|
Entering Dynamics: iteration = 9
|
|
|
|
|F| = 1.5045548023759178E-002
|
|
|CHI| = 6.4853007932518421E-003
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
H 1.500000000 1.500000000 2.900934015 0 0 1
|
|
H 1.500000000 1.500000000 2.099065985 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 3.1 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 = 2.0
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
total energy = -2.41481686 Ry
|
|
Harris-Foulkes estimate = -2.41482344 Ry
|
|
estimated scf accuracy < 0.00002399 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.20E-06, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
total energy = -2.41481356 Ry
|
|
Harris-Foulkes estimate = -2.41481738 Ry
|
|
estimated scf accuracy < 0.00000807 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.03E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 3.3 secs
|
|
|
|
total energy = -2.41481453 Ry
|
|
Harris-Foulkes estimate = -2.41481450 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.64E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 3.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev):
|
|
|
|
-10.5950 0.7880 1.0157 6.8384 10.1391 10.1391 11.8768 12.8492
|
|
15.8882 17.7382 17.7382 17.9565 17.9565 18.7614 19.0024 21.8992
|
|
22.5924 24.8656 25.6311 25.6311
|
|
|
|
highest occupied, lowest unoccupied level (ev): -10.5950 0.7880
|
|
|
|
! total energy = -2.41481455 Ry
|
|
Harris-Foulkes estimate = -2.41481453 Ry
|
|
estimated scf accuracy < 5.8E-11 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00000002 -0.00000002 -0.00445257
|
|
atom 2 type 1 force = 0.00000002 0.00000002 0.00445257
|
|
|
|
Total force = 0.006297 Total SCF correction = 0.000009
|
|
The old energy is: -2.41472317 Ry
|
|
The new energy is: -2.41481455 Ry
|
|
The possibility to accept this step is: 1.0248833
|
|
|
|
Nervously waiting for the fate ...
|
|
|
|
The fate says: 0.9059375
|
|
The new config is accepted
|
|
The current acceptance is : 0.777778
|
|
|
|
Entering Dynamics: iteration = 10
|
|
|
|
|F| = 6.2968840623603460E-003
|
|
|CHI| = 7.0972646712192441E-003
|
|
|
|
ATOMIC_POSITIONS (angstrom)
|
|
H 1.500000000 1.500000000 2.901233505 0 0 1
|
|
H 1.500000000 1.500000000 2.098766495 0 0 1
|
|
|
|
|
|
|
|
The maximum number of steps has been reached.
|
|
|
|
End of molecular dynamics calculation
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
init_run : 0.13s CPU 0.11s WALL ( 1 calls)
|
|
electrons : 4.11s CPU 2.36s WALL ( 10 calls)
|
|
update_pot : 0.53s CPU 0.49s WALL ( 9 calls)
|
|
forces : 0.26s CPU 0.19s WALL ( 10 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
potinit : 0.05s CPU 0.04s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.70s CPU 0.64s WALL ( 52 calls)
|
|
sum_band : 1.03s CPU 0.31s WALL ( 52 calls)
|
|
v_of_rho : 2.00s CPU 1.31s WALL ( 62 calls)
|
|
newd : 0.28s CPU 0.07s WALL ( 62 calls)
|
|
mix_rho : 0.08s CPU 0.08s WALL ( 52 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.00s WALL ( 105 calls)
|
|
regterg : 0.68s CPU 0.60s WALL ( 52 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 52 calls)
|
|
addusdens : 0.24s CPU 0.06s WALL ( 52 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.46s CPU 0.39s WALL ( 129 calls)
|
|
s_psi : 0.00s CPU 0.00s WALL ( 129 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 76 calls)
|
|
rdiaghg : 0.06s CPU 0.06s WALL ( 119 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.45s CPU 0.39s WALL ( 129 calls)
|
|
h_psi:calbec : 0.01s CPU 0.01s WALL ( 129 calls)
|
|
vloc_psi : 0.45s CPU 0.38s WALL ( 129 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 129 calls)
|
|
|
|
General routines
|
|
calbec : 0.03s CPU 0.01s WALL ( 221 calls)
|
|
fft : 1.66s CPU 0.74s WALL ( 981 calls)
|
|
ffts : 0.07s CPU 0.03s WALL ( 114 calls)
|
|
fftw : 0.67s CPU 0.40s WALL ( 2884 calls)
|
|
interpolate : 0.38s CPU 0.13s WALL ( 114 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
|
|
|
|
|
|
PWSCF : 5.23s CPU 3.37s WALL
|
|
|
|
|
|
This run was terminated on: 23:48:58 2Mar2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|