mirror of https://gitlab.com/QEF/q-e.git
3388 lines
108 KiB
Plaintext
3388 lines
108 KiB
Plaintext
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Program PWSCF v.7.4 starts on 23Jan2025 at 18: 4: 3
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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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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Parallel version (MPI), running on 4 processors
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MPI processes distributed on 1 nodes
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4410 MiB available memory on the printing compute node when the environment starts
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Waiting for input...
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Reading input from standard input
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 4
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File ./pwscf.md deleted, as requested
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R & G space division: proc/nbgrp/npool/nimage = 4
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 30 30 7 216 216 27
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Max 31 31 8 218 218 29
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Sum 121 121 31 869 869 113
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Using Slab Decomposition
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bravais-lattice index = 2
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lattice parameter (alat) = 10.1800 a.u.
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unit-cell volume = 263.7445 (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 = 8.00
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 8.0000 Ry
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charge density cutoff = 32.0000 Ry
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scf convergence threshold = 1.0E-08
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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energy convergence thresh.= 0.0E+00
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force convergence thresh. = 0.0E+00
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Exchange-correlation= SLA PZ NOGX NOGC
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( 1 1 0 0 0 0 0)
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nstep = 50
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celldm(1)= 10.180000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Si read from file:
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/home/pietro/repositories/q-e/test-suite/..//pseudo/Si.pz-vbc.UPF
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MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Si 4.00 28.08600 Si( 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 Si tau( 1) = ( -0.1230000 -0.1230000 -0.1230000 )
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2 Si tau( 2) = ( 0.1230000 0.1230000 0.1230000 )
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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: 869 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 0.21 MB
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Estimated total dynamical RAM > 0.82 MB
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Initial potential from superposition of free atoms
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starting charge 7.9990, renormalised to 8.0000
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Starting wfcs are 8 randomized atomic wfcs
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total cpu time spent up to now is 0.0 secs
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Self-consistent Calculation
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iteration # 1 ecut= 8.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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total cpu time spent up to now is 0.0 secs
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total energy = -14.43348143 Ry
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estimated scf accuracy < 0.31819504 Ry
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iteration # 2 ecut= 8.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.98E-03, avg # of iterations = 1.0
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total cpu time spent up to now is 0.0 secs
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total energy = -14.44674926 Ry
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estimated scf accuracy < 0.01173919 Ry
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iteration # 3 ecut= 8.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.47E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 0.0 secs
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total energy = -14.44791989 Ry
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estimated scf accuracy < 0.00025506 Ry
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iteration # 4 ecut= 8.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.19E-06, avg # of iterations = 1.0
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total cpu time spent up to now is 0.0 secs
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total energy = -14.44793381 Ry
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estimated scf accuracy < 0.00000090 Ry
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iteration # 5 ecut= 8.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.13E-08, avg # of iterations = 8.0
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total cpu time spent up to now is 0.0 secs
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total energy = -14.44793747 Ry
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estimated scf accuracy < 0.00000174 Ry
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iteration # 6 ecut= 8.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.13E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 0.0 secs
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total energy = -14.44793715 Ry
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estimated scf accuracy < 0.00000122 Ry
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iteration # 7 ecut= 8.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.13E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 0.0 secs
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total energy = -14.44793729 Ry
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estimated scf accuracy < 0.00000005 Ry
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iteration # 8 ecut= 8.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.45E-10, avg # of iterations = 7.0
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total cpu time spent up to now is 0.0 secs
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total energy = -14.44793734 Ry
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estimated scf accuracy < 0.00000014 Ry
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iteration # 9 ecut= 8.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.45E-10, avg # of iterations = 1.0
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total cpu time spent up to now is 0.0 secs
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total energy = -14.44793731 Ry
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estimated scf accuracy < 0.00000007 Ry
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iteration # 10 ecut= 8.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.45E-10, avg # of iterations = 3.0
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total cpu time spent up to now is 0.0 secs
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total energy = -14.44793733 Ry
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estimated scf accuracy < 0.00000002 Ry
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iteration # 11 ecut= 8.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.76E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 0.0 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
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-4.7639 7.1610 7.5134 7.5134
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highest occupied level (ev): 7.5134
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! total energy = -14.44793733 Ry
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estimated scf accuracy < 3.0E-09 Ry
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convergence has been achieved in 11 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = -0.02329809 -0.02329806 -0.02329824
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atom 2 type 1 force = 0.02329809 0.02329806 0.02329824
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Total force = 0.057069 Total SCF correction = 0.000006
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Molecular Dynamics Calculation
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mass Si = 28.09
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Time step = 20.00 a.u., 0.9676 femto-seconds
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Entering Dynamics: iteration = 1
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time = 0.0010 pico-seconds
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ATOMIC_POSITIONS (alat)
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Si -0.1230178806 -0.1230178806 -0.1230178807
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Si 0.1230178806 0.1230178806 0.1230178807
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kinetic energy (Ekin) = 0.00000000 Ry
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temperature = 0.00000000 K
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Ekin + Etot (const) = -14.44793733 Ry
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Linear momentum : 0.0000000000 0.0000000000 0.0000000000
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File ./pwscf.msd.dat deleted, as requested
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Writing config-only to output data dir ./pwscf.save/ :
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XML data file
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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 0.0 secs
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Self-consistent Calculation
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iteration # 1 ecut= 8.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 1.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 1.52E-10, avg # of iterations = 4.0
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total cpu time spent up to now is 0.1 secs
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total energy = -14.44796266 Ry
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estimated scf accuracy < 0.00000001 Ry
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iteration # 2 ecut= 8.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.80E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 0.1 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
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-4.7639 7.1631 7.5123 7.5123
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highest occupied level (ev): 7.5123
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! total energy = -14.44796266 Ry
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estimated scf accuracy < 7.8E-10 Ry
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convergence has been achieved in 2 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = -0.02308122 -0.02308119 -0.02308050
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atom 2 type 1 force = 0.02308122 0.02308119 0.02308050
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Total force = 0.056537 Total SCF correction = 0.000005
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Entering Dynamics: iteration = 2
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time = 0.0019 pico-seconds
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ATOMIC_POSITIONS (alat)
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Si -0.1230711896 -0.1230711895 -0.1230711887
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Si 0.1230711896 0.1230711895 0.1230711887
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kinetic energy (Ekin) = 0.00002521 Ry
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temperature = 2.65339779 K
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Ekin + Etot (const) = -14.44793746 Ry
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Linear momentum : 0.0000000000 0.0000000000 0.0000000000
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Writing config-only to output data dir ./pwscf.save/ :
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XML data file
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first order charge density extrapolation
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total cpu time spent up to now is 0.1 secs
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Self-consistent Calculation
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iteration # 1 ecut= 8.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 1.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 7.40E-10, avg # of iterations = 3.0
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total cpu time spent up to now is 0.1 secs
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total energy = -14.44803678 Ry
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estimated scf accuracy < 0.00000004 Ry
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iteration # 2 ecut= 8.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.27E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 0.1 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
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-4.7637 7.1694 7.5091 7.5091
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highest occupied level (ev): 7.5091
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! total energy = -14.44803679 Ry
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estimated scf accuracy < 2.9E-09 Ry
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convergence has been achieved in 2 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = -0.02244015 -0.02244010 -0.02243984
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atom 2 type 1 force = 0.02244015 0.02244010 0.02243984
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Total force = 0.054967 Total SCF correction = 0.000008
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Entering Dynamics: iteration = 3
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time = 0.0029 pico-seconds
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ATOMIC_POSITIONS (alat)
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Si -0.1231589429 -0.1231589427 -0.1231589406
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Si 0.1231589429 0.1231589427 0.1231589406
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kinetic energy (Ekin) = 0.00009898 Ry
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temperature = 10.41812844 K
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Ekin + Etot (const) = -14.44793781 Ry
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Linear momentum : 0.0000000000 0.0000000000 0.0000000000
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Writing config-only to output data dir ./pwscf.save/ :
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XML data file
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first order charge density extrapolation
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total cpu time spent up to now is 0.1 secs
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Self-consistent Calculation
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iteration # 1 ecut= 8.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 1.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 9.86E-10, avg # of iterations = 3.0
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total cpu time spent up to now is 0.1 secs
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total energy = -14.44815428 Ry
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estimated scf accuracy < 0.00000004 Ry
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iteration # 2 ecut= 8.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.45E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 0.1 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
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-4.7635 7.1796 7.5039 7.5039
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highest occupied level (ev): 7.5039
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! total energy = -14.44815428 Ry
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estimated scf accuracy < 2.9E-09 Ry
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convergence has been achieved in 2 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = -0.02139148 -0.02139146 -0.02139135
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atom 2 type 1 force = 0.02139148 0.02139146 0.02139135
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Total force = 0.052398 Total SCF correction = 0.000011
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Entering Dynamics: iteration = 4
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time = 0.0039 pico-seconds
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ATOMIC_POSITIONS (alat)
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Si -0.1232795309 -0.1232795305 -0.1232795269
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Si 0.1232795309 0.1232795305 0.1232795269
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kinetic energy (Ekin) = 0.00021591 Ry
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temperature = 22.72581365 K
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Ekin + Etot (const) = -14.44793838 Ry
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Linear momentum : 0.0000000000 0.0000000000 0.0000000000
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Writing config-only to output data dir ./pwscf.save/ :
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XML data file
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first order charge density extrapolation
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total cpu time spent up to now is 0.1 secs
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Self-consistent Calculation
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iteration # 1 ecut= 8.00 Ry beta= 0.70
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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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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 7.39E-10, avg # of iterations = 3.0
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total cpu time spent up to now is 0.1 secs
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total energy = -14.44830659 Ry
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estimated scf accuracy < 0.00000003 Ry
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iteration # 2 ecut= 8.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.11E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 0.1 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
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-4.7632 7.1936 7.4967 7.4967
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highest occupied level (ev): 7.4967
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! total energy = -14.44830659 Ry
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estimated scf accuracy < 2.4E-09 Ry
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convergence has been achieved in 2 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = -0.01995659 -0.01995655 -0.01995677
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atom 2 type 1 force = 0.01995659 0.01995655 0.01995677
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Total force = 0.048884 Total SCF correction = 0.000010
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Entering Dynamics: iteration = 5
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time = 0.0048 pico-seconds
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ATOMIC_POSITIONS (alat)
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Si -0.1234307512 -0.1234307505 -0.1234307458
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Si 0.1234307512 0.1234307505 0.1234307458
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kinetic energy (Ekin) = 0.00036748 Ry
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temperature = 38.68075780 K
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Ekin + Etot (const) = -14.44793911 Ry
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Linear momentum : 0.0000000000 0.0000000000 0.0000000000
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Writing config-only to output data dir ./pwscf.save/ :
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XML data file
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first order charge density extrapolation
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total cpu time spent up to now is 0.1 secs
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Self-consistent Calculation
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iteration # 1 ecut= 8.00 Ry beta= 0.70
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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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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 8.01E-10, avg # of iterations = 3.0
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total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44848267 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.57E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7629 7.2112 7.4877 7.4877
|
|
|
|
highest occupied level (ev): 7.4877
|
|
|
|
! total energy = -14.44848267 Ry
|
|
estimated scf accuracy < 2.2E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01816293 -0.01816292 -0.01816307
|
|
atom 2 type 1 force = 0.01816293 0.01816292 0.01816307
|
|
|
|
Total force = 0.044490 Total SCF correction = 0.000010
|
|
|
|
Entering Dynamics: iteration = 6
|
|
time = 0.0058 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1236098505 -0.1236098496 -0.1236098439
|
|
Si 0.1236098505 0.1236098496 0.1236098439
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00054273 Ry
|
|
temperature = 57.12671384 K
|
|
Ekin + Etot (const) = -14.44793994 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.60E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44866983 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.01E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7625 7.2321 7.4770 7.4770
|
|
|
|
highest occupied level (ev): 7.4770
|
|
|
|
! total energy = -14.44866983 Ry
|
|
estimated scf accuracy < 1.8E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01604868 -0.01604868 -0.01604883
|
|
atom 2 type 1 force = 0.01604868 0.01604868 0.01604883
|
|
|
|
Total force = 0.039311 Total SCF correction = 0.000010
|
|
|
|
Entering Dynamics: iteration = 7
|
|
time = 0.0068 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1238135836 -0.1238135824 -0.1238135761
|
|
Si 0.1238135836 0.1238135824 0.1238135761
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00072901 Ry
|
|
temperature = 76.73416665 K
|
|
Ekin + Etot (const) = -14.44794083 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.76E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44885469 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.35E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7622 7.2558 7.4650 7.4650
|
|
|
|
highest occupied level (ev): 7.4650
|
|
|
|
! total energy = -14.44885469 Ry
|
|
estimated scf accuracy < 1.3E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01365646 -0.01365647 -0.01365665
|
|
atom 2 type 1 force = 0.01365646 0.01365647 0.01365665
|
|
|
|
Total force = 0.033452 Total SCF correction = 0.000007
|
|
|
|
Entering Dynamics: iteration = 8
|
|
time = 0.0077 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1240382786 -0.1240382772 -0.1240382704
|
|
Si 0.1240382786 0.1240382772 0.1240382704
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00091300 Ry
|
|
temperature = 96.10098632 K
|
|
Ekin + Etot (const) = -14.44794169 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.40E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44902415 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.73E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7618 7.2821 7.4516 7.4516
|
|
|
|
highest occupied level (ev): 7.4516
|
|
|
|
! total energy = -14.44902416 Ry
|
|
estimated scf accuracy < 9.7E-10 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01103412 -0.01103413 -0.01103422
|
|
atom 2 type 1 force = 0.01103412 0.01103413 0.01103422
|
|
|
|
Total force = 0.027028 Total SCF correction = 0.000006
|
|
|
|
Entering Dynamics: iteration = 9
|
|
time = 0.0087 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1242799103 -0.1242799087 -0.1242799017
|
|
Si 0.1242799103 0.1242799087 0.1242799017
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00108167 Ry
|
|
temperature = 113.85522946 K
|
|
Ekin + Etot (const) = -14.44794248 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.14E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7616 7.3102 7.4374 7.4374
|
|
|
|
highest occupied level (ev): 7.4374
|
|
|
|
! total energy = -14.44916637 Ry
|
|
estimated scf accuracy < 9.3E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00823442 -0.00823444 -0.00823453
|
|
atom 2 type 1 force = 0.00823442 0.00823444 0.00823453
|
|
|
|
Total force = 0.020170 Total SCF correction = 0.000033
|
|
|
|
Entering Dynamics: iteration = 10
|
|
time = 0.0097 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1245341815 -0.1245341796 -0.1245341725
|
|
Si 0.1245341815 0.1245341796 0.1245341725
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00122323 Ry
|
|
temperature = 128.75551358 K
|
|
Ekin + Etot (const) = -14.44794313 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.02E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7614 7.3402 7.4223 7.4223
|
|
|
|
highest occupied level (ev): 7.4223
|
|
|
|
! total energy = -14.44927152 Ry
|
|
estimated scf accuracy < 7.9E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00530393 -0.00530396 -0.00530409
|
|
atom 2 type 1 force = 0.00530393 0.00530396 0.00530409
|
|
|
|
Total force = 0.012992 Total SCF correction = 0.000015
|
|
|
|
Entering Dynamics: iteration = 11
|
|
time = 0.0106 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1247965938 -0.1247965918 -0.1247965847
|
|
Si 0.1247965938 0.1247965918 0.1247965847
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00132790 Ry
|
|
temperature = 139.77259302 K
|
|
Ekin + Etot (const) = -14.44794362 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.57E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44933255 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.96E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7613 7.3710 7.4068 7.4068
|
|
|
|
highest occupied level (ev): 7.4068
|
|
|
|
! total energy = -14.44933255 Ry
|
|
estimated scf accuracy < 2.6E-10 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00230696 -0.00230699 -0.00230779
|
|
atom 2 type 1 force = 0.00230696 0.00230699 0.00230779
|
|
|
|
Total force = 0.005652 Total SCF correction = 0.000004
|
|
|
|
Entering Dynamics: iteration = 12
|
|
time = 0.0116 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1250625472 -0.1250625450 -0.1250625393
|
|
Si 0.1250625472 0.1250625450 0.1250625393
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00138863 Ry
|
|
temperature = 146.16489927 K
|
|
Ekin + Etot (const) = -14.44794392 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.82E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44934552 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.74E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7612 7.3912 7.3912 7.4023
|
|
|
|
highest occupied level (ev): 7.4023
|
|
|
|
! total energy = -14.44934552 Ry
|
|
estimated scf accuracy < 6.3E-11 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00070980 0.00070977 0.00070899
|
|
atom 2 type 1 force = -0.00070980 -0.00070977 -0.00070899
|
|
|
|
Total force = 0.001738 Total SCF correction = 0.000003
|
|
|
|
Entering Dynamics: iteration = 13
|
|
time = 0.0126 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1253274111 -0.1253274089 -0.1253274056
|
|
Si 0.1253274111 0.1253274089 0.1253274056
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00140155 Ry
|
|
temperature = 147.52489992 K
|
|
Ekin + Etot (const) = -14.44794397 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.57E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7613 7.3756 7.3756 7.4334
|
|
|
|
highest occupied level (ev): 7.4334
|
|
|
|
! total energy = -14.44930990 Ry
|
|
estimated scf accuracy < 7.7E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00369111 0.00369109 0.00369100
|
|
atom 2 type 1 force = -0.00369111 -0.00369109 -0.00369100
|
|
|
|
Total force = 0.009041 Total SCF correction = 0.000006
|
|
|
|
Entering Dynamics: iteration = 14
|
|
time = 0.0135 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1255866093 -0.1255866071 -0.1255866065
|
|
Si 0.1255866093 0.1255866071 0.1255866065
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00136611 Ry
|
|
temperature = 143.79428704 K
|
|
Ekin + Etot (const) = -14.44794379 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.23E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44922847 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.33E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7614 7.3604 7.3604 7.4640
|
|
|
|
highest occupied level (ev): 7.4640
|
|
|
|
! total energy = -14.44922847 Ry
|
|
estimated scf accuracy < 2.3E-10 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00658940 0.00658938 0.00658971
|
|
atom 2 type 1 force = -0.00658940 -0.00658938 -0.00658971
|
|
|
|
Total force = 0.016141 Total SCF correction = 0.000003
|
|
|
|
Entering Dynamics: iteration = 15
|
|
time = 0.0145 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1258356932 -0.1258356910 -0.1258356925
|
|
Si 0.1258356932 0.1258356910 0.1258356925
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00128508 Ry
|
|
temperature = 135.26508365 K
|
|
Ekin + Etot (const) = -14.44794339 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.85E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44910712 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.60E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7617 7.3459 7.3459 7.4935
|
|
|
|
highest occupied level (ev): 7.4935
|
|
|
|
! total energy = -14.44910712 Ry
|
|
estimated scf accuracy < 2.7E-10 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00935688 0.00935688 0.00935629
|
|
atom 2 type 1 force = -0.00935688 -0.00935688 -0.00935629
|
|
|
|
Total force = 0.022919 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 16
|
|
time = 0.0155 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1260704148 -0.1260704126 -0.1260704171
|
|
Si 0.1260704148 0.1260704126 0.1260704171
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00116429 Ry
|
|
temperature = 122.55133019 K
|
|
Ekin + Etot (const) = -14.44794283 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.77E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44895437 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.54E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7620 7.3322 7.3322 7.5213
|
|
|
|
highest occupied level (ev): 7.5213
|
|
|
|
! total energy = -14.44895437 Ry
|
|
estimated scf accuracy < 4.8E-10 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01194582 0.01194584 0.01194681
|
|
atom 2 type 1 force = -0.01194582 -0.01194584 -0.01194681
|
|
|
|
Total force = 0.029262 Total SCF correction = 0.000004
|
|
|
|
Entering Dynamics: iteration = 17
|
|
time = 0.0164 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1262868003 -0.1262867980 -0.1262868041
|
|
Si 0.1262868003 0.1262867980 0.1262868041
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00101223 Ry
|
|
temperature = 106.54559511 K
|
|
Ekin + Etot (const) = -14.44794215 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.10E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44878076 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.72E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7623 7.3195 7.3195 7.5469
|
|
|
|
highest occupied level (ev): 7.5469
|
|
|
|
! total energy = -14.44878076 Ry
|
|
estimated scf accuracy < 7.2E-10 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01431962 0.01431959 0.01432020
|
|
atom 2 type 1 force = -0.01431962 -0.01431959 -0.01432020
|
|
|
|
Total force = 0.035076 Total SCF correction = 0.000003
|
|
|
|
Entering Dynamics: iteration = 18
|
|
time = 0.0174 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1264812059 -0.1264812036 -0.1264812104
|
|
Si 0.1264812059 0.1264812036 0.1264812104
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00083938 Ry
|
|
temperature = 88.35210765 K
|
|
Ekin + Etot (const) = -14.44794137 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.89E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44859809 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.07E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7626 7.3082 7.3082 7.5700
|
|
|
|
highest occupied level (ev): 7.5700
|
|
|
|
! total energy = -14.44859809 Ry
|
|
estimated scf accuracy < 1.0E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01643988 0.01643987 0.01644047
|
|
atom 2 type 1 force = -0.01643988 -0.01643987 -0.01644047
|
|
|
|
Total force = 0.040270 Total SCF correction = 0.000004
|
|
|
|
Entering Dynamics: iteration = 19
|
|
time = 0.0184 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1266503773 -0.1266503750 -0.1266503815
|
|
Si 0.1266503773 0.1266503750 0.1266503815
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00065752 Ry
|
|
temperature = 69.20963294 K
|
|
Ekin + Etot (const) = -14.44794057 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.74E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44841869 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.52E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7629 7.2984 7.2984 7.5901
|
|
|
|
highest occupied level (ev): 7.5901
|
|
|
|
! total energy = -14.44841870 Ry
|
|
estimated scf accuracy < 1.3E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01827605 0.01827602 0.01827663
|
|
atom 2 type 1 force = -0.01827605 -0.01827602 -0.01827663
|
|
|
|
Total force = 0.044767 Total SCF correction = 0.000005
|
|
|
|
Entering Dynamics: iteration = 20
|
|
time = 0.0194 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1267914960 -0.1267914938 -0.1267914990
|
|
Si 0.1267914960 0.1267914938 0.1267914990
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00047891 Ry
|
|
temperature = 50.40897200 K
|
|
Ekin + Etot (const) = -14.44793979 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.97E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44825455 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.04E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7633 7.2902 7.2902 7.6068
|
|
|
|
highest occupied level (ev): 7.6068
|
|
|
|
! total energy = -14.44825456 Ry
|
|
estimated scf accuracy < 1.6E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01980149 0.01980166 0.01980182
|
|
atom 2 type 1 force = -0.01980149 -0.01980166 -0.01980182
|
|
|
|
Total force = 0.048504 Total SCF correction = 0.000005
|
|
|
|
Entering Dynamics: iteration = 21
|
|
time = 0.0203 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1269022205 -0.1269022182 -0.1269022218
|
|
Si 0.1269022205 0.1269022182 0.1269022218
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00031548 Ry
|
|
temperature = 33.20706217 K
|
|
Ekin + Etot (const) = -14.44793907 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.21E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44811657 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.23E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7635 7.2838 7.2838 7.6200
|
|
|
|
highest occupied level (ev): 7.6200
|
|
|
|
! total energy = -14.44811658 Ry
|
|
estimated scf accuracy < 2.0E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02099358 0.02099353 0.02099375
|
|
atom 2 type 1 force = -0.02099358 -0.02099353 -0.02099375
|
|
|
|
Total force = 0.051424 Total SCF correction = 0.000005
|
|
|
|
Entering Dynamics: iteration = 22
|
|
time = 0.0213 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1269807211 -0.1269807186 -0.1269807205
|
|
Si 0.1269807211 0.1269807186 0.1269807205
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00017810 Ry
|
|
temperature = 18.74670247 K
|
|
Ekin + Etot (const) = -14.44793847 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.05E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44801386 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.41E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7637 7.2793 7.2793 7.6293
|
|
|
|
highest occupied level (ev): 7.6293
|
|
|
|
! total energy = -14.44801387 Ry
|
|
estimated scf accuracy < 2.2E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02183734 0.02183732 0.02183758
|
|
atom 2 type 1 force = -0.02183734 -0.02183732 -0.02183758
|
|
|
|
Total force = 0.053491 Total SCF correction = 0.000007
|
|
|
|
Entering Dynamics: iteration = 23
|
|
time = 0.0223 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1270257026 -0.1270257001 -0.1270256997
|
|
Si 0.1270257026 0.1270257001 0.1270256997
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00007584 Ry
|
|
temperature = 7.98308817 K
|
|
Ekin + Etot (const) = -14.44793803 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.62E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44795319 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.60E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7638 7.2767 7.2767 7.6347
|
|
|
|
highest occupied level (ev): 7.6347
|
|
|
|
! total energy = -14.44795319 Ry
|
|
estimated scf accuracy < 2.4E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02232014 0.02232017 0.02232049
|
|
atom 2 type 1 force = -0.02232014 -0.02232017 -0.02232049
|
|
|
|
Total force = 0.054673 Total SCF correction = 0.000007
|
|
|
|
Entering Dynamics: iteration = 24
|
|
time = 0.0232 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1270364240 -0.1270364213 -0.1270364182
|
|
Si 0.1270364240 0.1270364213 0.1270364182
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00001543 Ry
|
|
temperature = 1.62442971 K
|
|
Ekin + Etot (const) = -14.44793776 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.93E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44793853 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.35E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7638 7.2760 7.2760 7.6360
|
|
|
|
highest occupied level (ev): 7.6360
|
|
|
|
! total energy = -14.44793854 Ry
|
|
estimated scf accuracy < 2.5E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02243551 0.02243547 0.02243538
|
|
atom 2 type 1 force = -0.02243551 -0.02243547 -0.02243538
|
|
|
|
Total force = 0.054955 Total SCF correction = 0.000005
|
|
|
|
Entering Dynamics: iteration = 25
|
|
time = 0.0242 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1270127081 -0.1270127054 -0.1270126997
|
|
Si 0.1270127081 0.1270127054 0.1270126997
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000084 Ry
|
|
temperature = 0.08843363 K
|
|
Ekin + Etot (const) = -14.44793770 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.88E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44797086 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.32E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7638 7.2774 7.2774 7.6331
|
|
|
|
highest occupied level (ev): 7.6331
|
|
|
|
! total energy = -14.44797086 Ry
|
|
estimated scf accuracy < 2.5E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02218158 0.02218154 0.02218150
|
|
atom 2 type 1 force = -0.02218158 -0.02218154 -0.02218150
|
|
|
|
Total force = 0.054333 Total SCF correction = 0.000008
|
|
|
|
Entering Dynamics: iteration = 26
|
|
time = 0.0252 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1269549448 -0.1269549421 -0.1269549339
|
|
Si 0.1269549448 0.1269549421 0.1269549339
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00003302 Ry
|
|
temperature = 3.47604193 K
|
|
Ekin + Etot (const) = -14.44793784 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.72E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44804804 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.27E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7636 7.2808 7.2808 7.6263
|
|
|
|
highest occupied level (ev): 7.6263
|
|
|
|
! total energy = -14.44804804 Ry
|
|
estimated scf accuracy < 2.5E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02156076 0.02156072 0.02156059
|
|
atom 2 type 1 force = -0.02156076 -0.02156072 -0.02156059
|
|
|
|
Total force = 0.052813 Total SCF correction = 0.000008
|
|
|
|
Entering Dynamics: iteration = 27
|
|
time = 0.0261 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1268640870 -0.1268640843 -0.1268640738
|
|
Si 0.1268640870 0.1268640843 0.1268640738
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00010987 Ry
|
|
temperature = 11.56495044 K
|
|
Ekin + Etot (const) = -14.44793817 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.96E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44816501 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.04E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7634 7.2860 7.2860 7.6154
|
|
|
|
highest occupied level (ev): 7.6154
|
|
|
|
! total energy = -14.44816501 Ry
|
|
estimated scf accuracy < 2.5E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02058218 0.02058215 0.02058203
|
|
atom 2 type 1 force = -0.02058218 -0.02058215 -0.02058203
|
|
|
|
Total force = 0.050416 Total SCF correction = 0.000010
|
|
|
|
Entering Dynamics: iteration = 28
|
|
time = 0.0271 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1267416367 -0.1267416341 -0.1267416214
|
|
Si 0.1267416367 0.1267416341 0.1267416214
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00022633 Ry
|
|
temperature = 23.82285759 K
|
|
Ekin + Etot (const) = -14.44793869 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.62E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44831406 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.64E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7631 7.2931 7.2931 7.6009
|
|
|
|
highest occupied level (ev): 7.6009
|
|
|
|
! total energy = -14.44831406 Ry
|
|
estimated scf accuracy < 2.1E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01926244 0.01926242 0.01926230
|
|
atom 2 type 1 force = -0.01926244 -0.01926242 -0.01926230
|
|
|
|
Total force = 0.047183 Total SCF correction = 0.000009
|
|
|
|
Entering Dynamics: iteration = 29
|
|
time = 0.0281 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1265896196 -0.1265896172 -0.1265896025
|
|
Si 0.1265896196 0.1265896172 0.1265896025
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00037472 Ry
|
|
temperature = 39.44196875 K
|
|
Ekin + Etot (const) = -14.44793934 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.13E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44848531 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.23E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7628 7.3019 7.3019 7.5828
|
|
|
|
highest occupied level (ev): 7.5828
|
|
|
|
! total energy = -14.44848532 Ry
|
|
estimated scf accuracy < 1.9E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01761659 0.01761657 0.01761642
|
|
atom 2 type 1 force = -0.01761659 -0.01761657 -0.01761642
|
|
|
|
Total force = 0.043151 Total SCF correction = 0.000009
|
|
|
|
Entering Dynamics: iteration = 30
|
|
time = 0.0290 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1264105621 -0.1264105599 -0.1264105435
|
|
Si 0.1264105621 0.1264105599 0.1264105435
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00054522 Ry
|
|
temperature = 57.38886950 K
|
|
Ekin + Etot (const) = -14.44794010 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.54E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44866739 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.71E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7625 7.3124 7.3124 7.5616
|
|
|
|
highest occupied level (ev): 7.5616
|
|
|
|
! total energy = -14.44866739 Ry
|
|
estimated scf accuracy < 1.6E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01566947 0.01566945 0.01566928
|
|
atom 2 type 1 force = -0.01566947 -0.01566945 -0.01566928
|
|
|
|
Total force = 0.038382 Total SCF correction = 0.000009
|
|
|
|
Entering Dynamics: iteration = 31
|
|
time = 0.0300 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1262074529 -0.1262074508 -0.1262074329
|
|
Si 0.1262074529 0.1262074508 0.1262074329
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00072648 Ry
|
|
temperature = 76.46823017 K
|
|
Ekin + Etot (const) = -14.44794091 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.00E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44884807 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.12E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7622 7.3242 7.3242 7.5375
|
|
|
|
highest occupied level (ev): 7.5375
|
|
|
|
! total energy = -14.44884807 Ry
|
|
estimated scf accuracy < 1.3E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01344932 0.01344931 0.01344913
|
|
atom 2 type 1 force = -0.01344932 -0.01344931 -0.01344913
|
|
|
|
Total force = 0.032944 Total SCF correction = 0.000007
|
|
|
|
Entering Dynamics: iteration = 32
|
|
time = 0.0310 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1259836997 -0.1259836979 -0.1259836787
|
|
Si 0.1259836997 0.1259836979 0.1259836787
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00090635 Ry
|
|
temperature = 95.40046113 K
|
|
Ekin + Etot (const) = -14.44794172 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.66E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44901513 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.54E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7618 7.3372 7.3372 7.5110
|
|
|
|
highest occupied level (ev): 7.5110
|
|
|
|
! total energy = -14.44901514 Ry
|
|
estimated scf accuracy < 1.0E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01099037 0.01099035 0.01099016
|
|
atom 2 type 1 force = -0.01099037 -0.01099035 -0.01099016
|
|
|
|
Total force = 0.026921 Total SCF correction = 0.000008
|
|
|
|
Entering Dynamics: iteration = 33
|
|
time = 0.0319 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1257430769 -0.1257430754 -0.1257430553
|
|
Si 0.1257430769 0.1257430754 0.1257430553
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00107265 Ry
|
|
temperature = 112.90509707 K
|
|
Ekin + Etot (const) = -14.44794249 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.39E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7616 7.3512 7.3512 7.4827
|
|
|
|
highest occupied level (ev): 7.4827
|
|
|
|
! total energy = -14.44915716 Ry
|
|
estimated scf accuracy < 8.2E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00832900 0.00832898 0.00832876
|
|
atom 2 type 1 force = -0.00832900 -0.00832898 -0.00832876
|
|
|
|
Total force = 0.020402 Total SCF correction = 0.000027
|
|
|
|
Entering Dynamics: iteration = 34
|
|
time = 0.0329 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1254896696 -0.1254896683 -0.1254896477
|
|
Si 0.1254896696 0.1254896683 0.1254896477
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00121401 Ry
|
|
temperature = 127.78515926 K
|
|
Ekin + Etot (const) = -14.44794315 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.56E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7614 7.3661 7.3661 7.4525
|
|
|
|
highest occupied level (ev): 7.4525
|
|
|
|
! total energy = -14.44926430 Ry
|
|
estimated scf accuracy < 5.8E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00550387 0.00550386 0.00550364
|
|
atom 2 type 1 force = -0.00550387 -0.00550386 -0.00550364
|
|
|
|
Total force = 0.013481 Total SCF correction = 0.000017
|
|
|
|
Entering Dynamics: iteration = 35
|
|
time = 0.0339 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1252278141 -0.1252278132 -0.1252277923
|
|
Si 0.1252278141 0.1252278132 0.1252277923
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00132061 Ry
|
|
temperature = 139.00508544 K
|
|
Ekin + Etot (const) = -14.44794369 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.98E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7613 7.3814 7.3814 7.4219
|
|
|
|
highest occupied level (ev): 7.4219
|
|
|
|
! total energy = -14.44932895 Ry
|
|
estimated scf accuracy < 9.1E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00257339 0.00257340 0.00257325
|
|
atom 2 type 1 force = -0.00257339 -0.00257340 -0.00257325
|
|
|
|
Total force = 0.006303 Total SCF correction = 0.000032
|
|
|
|
Entering Dynamics: iteration = 36
|
|
time = 0.0348 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1249620087 -0.1249620080 -0.1249619871
|
|
Si 0.1249620087 0.1249620080 0.1249619871
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00138492 Ry
|
|
temperature = 145.77488000 K
|
|
Ekin + Etot (const) = -14.44794403 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.24E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44934638 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.67E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7612 7.3904 7.3971 7.3971
|
|
|
|
highest occupied level (ev): 7.3971
|
|
|
|
! total energy = -14.44934638 Ry
|
|
estimated scf accuracy < 3.4E-10 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00042826 -0.00042823 -0.00042959
|
|
atom 2 type 1 force = 0.00042826 0.00042823 0.00042959
|
|
|
|
Total force = 0.001050 Total SCF correction = 0.000007
|
|
|
|
Entering Dynamics: iteration = 37
|
|
time = 0.0358 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1246968606 -0.1246968601 -0.1246968413
|
|
Si 0.1246968606 0.1246968601 0.1246968413
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00140226 Ry
|
|
temperature = 147.59944959 K
|
|
Ekin + Etot (const) = -14.44794412 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.62E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44931501 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.45E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7613 7.3593 7.4127 7.4127
|
|
|
|
highest occupied level (ev): 7.4127
|
|
|
|
! total energy = -14.44931502 Ry
|
|
estimated scf accuracy < 7.7E-11 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00344699 -0.00344701 -0.00344683
|
|
atom 2 type 1 force = 0.00344699 0.00344701 0.00344683
|
|
|
|
Total force = 0.008443 Total SCF correction = 0.000002
|
|
|
|
Entering Dynamics: iteration = 38
|
|
time = 0.0368 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1244370034 -0.1244370032 -0.1244369862
|
|
Si 0.1244370034 0.1244370032 0.1244369862
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00137101 Ry
|
|
temperature = 144.31052191 K
|
|
Ekin + Etot (const) = -14.44794401 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.74E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44923670 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.44E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7614 7.3288 7.4280 7.4281
|
|
|
|
highest occupied level (ev): 7.4281
|
|
|
|
! total energy = -14.44923670 Ry
|
|
estimated scf accuracy < 8.9E-11 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00642378 -0.00642372 -0.00642415
|
|
atom 2 type 1 force = 0.00642378 0.00642372 0.00642415
|
|
|
|
Total force = 0.015735 Total SCF correction = 0.000002
|
|
|
|
Entering Dynamics: iteration = 39
|
|
time = 0.0377 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1241870063 -0.1241870064 -0.1241869918
|
|
Si 0.1241870063 0.1241870064 0.1241869918
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00129302 Ry
|
|
temperature = 136.10135521 K
|
|
Ekin + Etot (const) = -14.44794368 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.63E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7617 7.2994 7.4429 7.4429
|
|
|
|
highest occupied level (ev): 7.4429
|
|
|
|
! total energy = -14.44911658 Ry
|
|
estimated scf accuracy < 9.0E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00931128 -0.00931119 -0.00931094
|
|
atom 2 type 1 force = 0.00931128 0.00931119 0.00931094
|
|
|
|
Total force = 0.022808 Total SCF correction = 0.000017
|
|
|
|
Entering Dynamics: iteration = 40
|
|
time = 0.0387 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1239513016 -0.1239513016 -0.1239512892
|
|
Si 0.1239513016 0.1239513016 0.1239512892
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00117342 Ry
|
|
temperature = 123.51218390 K
|
|
Ekin + Etot (const) = -14.44794316 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.76E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -14.44896282 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.72E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7620 7.2719 7.4568 7.4568
|
|
|
|
highest occupied level (ev): 7.4568
|
|
|
|
! total energy = -14.44896283 Ry
|
|
estimated scf accuracy < 5.3E-10 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01204929 -0.01204924 -0.01204893
|
|
atom 2 type 1 force = 0.01204929 0.01204924 0.01204893
|
|
|
|
Total force = 0.029514 Total SCF correction = 0.000004
|
|
|
|
Entering Dynamics: iteration = 41
|
|
time = 0.0397 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1237340918 -0.1237340918 -0.1237340810
|
|
Si 0.1237340918 0.1237340918 0.1237340810
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00102034 Ry
|
|
temperature = 107.39980988 K
|
|
Ekin + Etot (const) = -14.44794248 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.50E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -14.44878610 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.92E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7623 7.2465 7.4697 7.4697
|
|
|
|
highest occupied level (ev): 7.4697
|
|
|
|
! total energy = -14.44878610 Ry
|
|
estimated scf accuracy < 7.0E-10 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01458948 -0.01458981 -0.01459063
|
|
atom 2 type 1 force = 0.01458948 0.01458981 0.01459063
|
|
|
|
Total force = 0.035738 Total SCF correction = 0.000003
|
|
|
|
Entering Dynamics: iteration = 42
|
|
time = 0.0406 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1235392760 -0.1235392765 -0.1235392686
|
|
Si 0.1235392760 0.1235392765 0.1235392686
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00084443 Ry
|
|
temperature = 88.88283359 K
|
|
Ekin + Etot (const) = -14.44794168 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.28E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -14.44859884 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.81E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7627 7.2238 7.4813 7.4813
|
|
|
|
highest occupied level (ev): 7.4813
|
|
|
|
! total energy = -14.44859884 Ry
|
|
estimated scf accuracy < 1.1E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01688156 -0.01688181 -0.01688219
|
|
atom 2 type 1 force = 0.01688156 0.01688181 0.01688219
|
|
|
|
Total force = 0.041352 Total SCF correction = 0.000004
|
|
|
|
Entering Dynamics: iteration = 43
|
|
time = 0.0416 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1233703724 -0.1233703738 -0.1233703694
|
|
Si 0.1233703724 0.1233703738 0.1233703694
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00065803 Ry
|
|
temperature = 69.26262194 K
|
|
Ekin + Etot (const) = -14.44794082 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.56E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -14.44841435 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.23E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7630 7.2041 7.4913 7.4913
|
|
|
|
highest occupied level (ev): 7.4913
|
|
|
|
! total energy = -14.44841436 Ry
|
|
estimated scf accuracy < 1.5E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01887891 -0.01887902 -0.01887910
|
|
atom 2 type 1 force = 0.01887891 0.01887902 0.01887910
|
|
|
|
Total force = 0.046244 Total SCF correction = 0.000004
|
|
|
|
Entering Dynamics: iteration = 44
|
|
time = 0.0426 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1232304469 -0.1232304494 -0.1232304485
|
|
Si 0.1232304469 0.1232304494 0.1232304485
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00047440 Ry
|
|
temperature = 49.93436141 K
|
|
Ekin + Etot (const) = -14.44793996 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.33E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -14.44824587 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.25E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7633 7.1878 7.4996 7.4996
|
|
|
|
highest occupied level (ev): 7.4996
|
|
|
|
! total energy = -14.44824588 Ry
|
|
estimated scf accuracy < 1.8E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02054053 -0.02054060 -0.02054069
|
|
atom 2 type 1 force = 0.02054053 0.02054060 0.02054069
|
|
|
|
Total force = 0.050314 Total SCF correction = 0.000003
|
|
|
|
Entering Dynamics: iteration = 45
|
|
time = 0.0435 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1231220500 -0.1231220536 -0.1231220564
|
|
Si 0.1231220500 0.1231220536 0.1231220564
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00030672 Ry
|
|
temperature = 32.28433180 K
|
|
Ekin + Etot (const) = -14.44793916 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.49E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -14.44810557 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.39E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7636 7.1752 7.5061 7.5061
|
|
|
|
highest occupied level (ev): 7.5061
|
|
|
|
! total energy = -14.44810558 Ry
|
|
estimated scf accuracy < 2.2E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02183257 -0.02183268 -0.02183276
|
|
atom 2 type 1 force = 0.02183257 0.02183268 0.02183276
|
|
|
|
Total force = 0.053479 Total SCF correction = 0.000005
|
|
|
|
Entering Dynamics: iteration = 46
|
|
time = 0.0445 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1230471647 -0.1230471697 -0.1230471763
|
|
Si 0.1230471647 0.1230471697 0.1230471763
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00016709 Ry
|
|
temperature = 17.58709736 K
|
|
Ekin + Etot (const) = -14.44793849 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.00E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -14.44800364 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.48E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7638 7.1665 7.5106 7.5106
|
|
|
|
highest occupied level (ev): 7.5106
|
|
|
|
! total energy = -14.44800365 Ry
|
|
estimated scf accuracy < 2.4E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02272958 -0.02272929 -0.02272921
|
|
atom 2 type 1 force = 0.02272958 0.02272929 0.02272921
|
|
|
|
Total force = 0.055675 Total SCF correction = 0.000003
|
|
|
|
Entering Dynamics: iteration = 47
|
|
time = 0.0455 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1230071681 -0.1230071739 -0.1230071843
|
|
Si 0.1230071681 0.1230071739 0.1230071843
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00006564 Ry
|
|
temperature = 6.90949105 K
|
|
Ekin + Etot (const) = -14.44793800 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.10E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -14.44794752 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.66E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7639 7.1619 7.5129 7.5129
|
|
|
|
highest occupied level (ev): 7.5129
|
|
|
|
! total energy = -14.44794753 Ry
|
|
estimated scf accuracy < 2.7E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02320684 -0.02320703 -0.02320700
|
|
atom 2 type 1 force = 0.02320684 0.02320703 0.02320700
|
|
|
|
Total force = 0.056845 Total SCF correction = 0.000008
|
|
|
|
Entering Dynamics: iteration = 48
|
|
time = 0.0464 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1230027927 -0.1230027996 -0.1230028136
|
|
Si 0.1230027927 0.1230027996 0.1230028136
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000979 Ry
|
|
temperature = 1.03066553 K
|
|
Ekin + Etot (const) = -14.44793774 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.32E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
total energy = -14.44794132 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.52E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7639 7.1614 7.5132 7.5132
|
|
|
|
highest occupied level (ev): 7.5132
|
|
|
|
! total energy = -14.44794132 Ry
|
|
estimated scf accuracy < 2.7E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02326073 -0.02326068 -0.02326055
|
|
atom 2 type 1 force = 0.02326073 0.02326068 0.02326055
|
|
|
|
Total force = 0.056977 Total SCF correction = 0.000005
|
|
|
|
Entering Dynamics: iteration = 49
|
|
time = 0.0474 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1230341211 -0.1230341292 -0.1230341466
|
|
Si 0.1230341211 0.1230341292 0.1230341466
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000361 Ry
|
|
temperature = 0.38046340 K
|
|
Ekin + Etot (const) = -14.44793771 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
first order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.50E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
total energy = -14.44798548 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.48E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7638 7.1651 7.5113 7.5113
|
|
|
|
highest occupied level (ev): 7.5113
|
|
|
|
! total energy = -14.44798548 Ry
|
|
estimated scf accuracy < 2.9E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02288489 -0.02288480 -0.02288461
|
|
atom 2 type 1 force = 0.02288489 0.02288480 0.02288461
|
|
|
|
Total force = 0.056056 Total SCF correction = 0.000010
|
|
|
|
Entering Dynamics: iteration = 50
|
|
time = 0.0484 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1231005766 -0.1231005856 -0.1231006062
|
|
Si 0.1231005766 0.1231005856 0.1231006062
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00004756 Ry
|
|
temperature = 5.00656415 K
|
|
Ekin + Etot (const) = -14.44793792 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
The maximum number of steps has been reached.
|
|
|
|
End of molecular dynamics calculation
|
|
|
|
diffusion coefficients :
|
|
atom 1 D = 0.00000000 cm^2/s
|
|
atom 2 D = 0.00000000 cm^2/s
|
|
|
|
< D > = 0.00000000 cm^2/s
|
|
|
|
Writing all to output data dir ./pwscf.save/ :
|
|
XML data file, charge density, pseudopotentials, collected wavefunctions
|
|
|
|
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
electrons : 0.10s CPU 0.12s WALL ( 50 calls)
|
|
update_pot : 0.02s CPU 0.02s WALL ( 49 calls)
|
|
forces : 0.01s CPU 0.01s WALL ( 50 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
hinit0 : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.06s CPU 0.07s WALL ( 151 calls)
|
|
sum_band : 0.01s CPU 0.01s WALL ( 151 calls)
|
|
v_of_rho : 0.01s CPU 0.01s WALL ( 152 calls)
|
|
mix_rho : 0.00s CPU 0.00s WALL ( 151 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.00s CPU 0.00s WALL ( 353 calls)
|
|
cegterg : 0.06s CPU 0.07s WALL ( 151 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.01s CPU 0.01s WALL ( 420 calls)
|
|
h_psi : 0.04s CPU 0.05s WALL ( 519 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 367 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.00s CPU 0.00s WALL ( 519 calls)
|
|
vloc_psi : 0.03s CPU 0.04s WALL ( 519 calls)
|
|
0.00s GPU ( 519 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 519 calls)
|
|
|
|
General routines
|
|
calbec : 0.00s CPU 0.00s WALL ( 719 calls)
|
|
fft : 0.02s CPU 0.02s WALL ( 604 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 151 calls)
|
|
fftw : 0.03s CPU 0.04s WALL ( 4058 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 0.44s CPU 0.48s WALL
|
|
|
|
|
|
This run was terminated on: 18: 4: 3 23Jan2025
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|