mirror of https://gitlab.com/QEF/q-e.git
3890 lines
125 KiB
Plaintext
3890 lines
125 KiB
Plaintext
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Program PWSCF v.7.4 starts on 23Jan2025 at 17: 7:17
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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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4083 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 0.0 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 0.0 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 7.1631 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 wave-functions extrapolation
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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 = 1.17E-09, 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 = -14.44803678 Ry
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estimated scf accuracy < 0.00000008 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 = 9.98E-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 < 6.5E-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 = -0.02243916 -0.02243933 -0.02244036
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atom 2 type 1 force = 0.02243916 0.02243933 0.02244036
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Total force = 0.054966 Total SCF correction = 0.000016
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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 -0.1231589414 -0.1231589415 -0.1231589414
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Si 0.1231589414 0.1231589415 0.1231589414
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kinetic energy (Ekin) = 0.00009898 Ry
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temperature = 10.41803511 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 wave-functions extrapolation
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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 0.1 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 = 2.88E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 0.1 secs
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total energy = -14.44815426 Ry
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estimated scf accuracy < 0.00000022 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 = 2.71E-09, avg # of iterations = 2.0
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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 < 0.00000002 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 = 2.13E-10, avg # of iterations = 1.0
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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 < 5.9E-10 Ry
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convergence has been achieved in 3 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = -0.02139408 -0.02139407 -0.02139402
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atom 2 type 1 force = 0.02139408 0.02139407 0.02139402
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Total force = 0.052405 Total SCF correction = 0.000007
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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 -0.1232795319 -0.1232795321 -0.1232795326
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Si 0.1232795319 0.1232795321 0.1232795326
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kinetic energy (Ekin) = 0.00021591 Ry
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temperature = 22.72641755 K
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Ekin + Etot (const) = -14.44793837 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 wave-functions extrapolation
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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 0.1 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 = 5.28E-09, avg # of iterations = 1.0
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total cpu time spent up to now is 0.1 secs
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total energy = -14.44830654 Ry
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estimated scf accuracy < 0.00000041 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 = 5.15E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 0.1 secs
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total energy = -14.44830660 Ry
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estimated scf accuracy < 0.00000003 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 = 4.06E-10, avg # of iterations = 1.0
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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 = -14.44830660 Ry
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estimated scf accuracy < 1.1E-09 Ry
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convergence has been achieved in 3 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = -0.01995715 -0.01995714 -0.01995713
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atom 2 type 1 force = 0.01995715 0.01995714 0.01995713
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Total force = 0.048885 Total SCF correction = 0.000011
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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 -0.1234307555 -0.1234307559 -0.1234307569
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Si 0.1234307555 0.1234307559 0.1234307569
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00036750 Ry
|
|
temperature = 38.68291247 K
|
|
Ekin + Etot (const) = -14.44793909 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.18E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44848260 Ry
|
|
estimated scf accuracy < 0.00000064 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.06E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44848268 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.33E-10, avg # of iterations = 1.0
|
|
|
|
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 = -14.44848268 Ry
|
|
estimated scf accuracy < 1.7E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01816221 -0.01816221 -0.01816218
|
|
atom 2 type 1 force = 0.01816221 0.01816221 0.01816218
|
|
|
|
Total force = 0.044488 Total SCF correction = 0.000013
|
|
|
|
Entering Dynamics: iteration = 6
|
|
time = 0.0058 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1236098570 -0.1236098576 -0.1236098591
|
|
Si 0.1236098570 0.1236098576 0.1236098591
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00054275 Ry
|
|
temperature = 57.12918687 K
|
|
Ekin + Etot (const) = -14.44793993 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.14E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44866973 Ry
|
|
estimated scf accuracy < 0.00000090 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.13E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44866984 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.80E-10, avg # of iterations = 1.0
|
|
|
|
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 = -14.44866984 Ry
|
|
estimated scf accuracy < 2.3E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01604679 -0.01604678 -0.01604676
|
|
atom 2 type 1 force = 0.01604679 0.01604678 0.01604676
|
|
|
|
Total force = 0.039306 Total SCF correction = 0.000016
|
|
|
|
Entering Dynamics: iteration = 7
|
|
time = 0.0068 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1238135895 -0.1238135902 -0.1238135922
|
|
Si 0.1238135895 0.1238135902 0.1238135922
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00072902 Ry
|
|
temperature = 76.73535690 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 wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 1.47E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44885456 Ry
|
|
estimated scf accuracy < 0.00000116 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.46E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44885470 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.13E-09, avg # of iterations = 1.0
|
|
|
|
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 7.2559 7.4649 7.4649
|
|
|
|
highest occupied level (ev): 7.4649
|
|
|
|
! total energy = -14.44885470 Ry
|
|
estimated scf accuracy < 2.9E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01365393 -0.01365392 -0.01365390
|
|
atom 2 type 1 force = 0.01365393 0.01365392 0.01365390
|
|
|
|
Total force = 0.033445 Total SCF correction = 0.000019
|
|
|
|
Entering Dynamics: iteration = 8
|
|
time = 0.0077 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1240382799 -0.1240382807 -0.1240382832
|
|
Si 0.1240382799 0.1240382807 0.1240382832
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00091298 Ry
|
|
temperature = 96.09918220 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 wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 1.76E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44902399 Ry
|
|
estimated scf accuracy < 0.00000141 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.77E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44902416 Ry
|
|
estimated scf accuracy < 0.00000011 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.36E-09, avg # of iterations = 1.0
|
|
|
|
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 7.2822 7.4516 7.4516
|
|
|
|
highest occupied level (ev): 7.4516
|
|
|
|
! total energy = -14.44902416 Ry
|
|
estimated scf accuracy < 3.5E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01103062 -0.01103061 -0.01103059
|
|
atom 2 type 1 force = 0.01103062 0.01103061 0.01103059
|
|
|
|
Total force = 0.027019 Total SCF correction = 0.000021
|
|
|
|
Entering Dynamics: iteration = 9
|
|
time = 0.0087 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1242799017 -0.1242799027 -0.1242799056
|
|
Si 0.1242799017 0.1242799027 0.1242799056
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00108161 Ry
|
|
temperature = 113.84865031 K
|
|
Ekin + Etot (const) = -14.44794255 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 2.02E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44916618 Ry
|
|
estimated scf accuracy < 0.00000163 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.04E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44916636 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.56E-09, avg # of iterations = 1.0
|
|
|
|
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 7.3105 7.4373 7.4373
|
|
|
|
highest occupied level (ev): 7.4373
|
|
|
|
! total energy = -14.44916636 Ry
|
|
estimated scf accuracy < 4.0E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00822873 -0.00822872 -0.00822869
|
|
atom 2 type 1 force = 0.00822873 0.00822872 0.00822869
|
|
|
|
Total force = 0.020156 Total SCF correction = 0.000023
|
|
|
|
Entering Dynamics: iteration = 10
|
|
time = 0.0097 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1245341542 -0.1245341552 -0.1245341585
|
|
Si 0.1245341542 0.1245341552 0.1245341585
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00122310 Ry
|
|
temperature = 128.74110395 K
|
|
Ekin + Etot (const) = -14.44794327 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 2.23E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44927131 Ry
|
|
estimated scf accuracy < 0.00000181 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.26E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44927151 Ry
|
|
estimated scf accuracy < 0.00000014 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.72E-09, avg # of iterations = 1.0
|
|
|
|
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 7.3403 7.4223 7.4223
|
|
|
|
highest occupied level (ev): 7.4223
|
|
|
|
! total energy = -14.44927152 Ry
|
|
estimated scf accuracy < 4.5E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00530123 -0.00530122 -0.00530119
|
|
atom 2 type 1 force = 0.00530123 0.00530122 0.00530119
|
|
|
|
Total force = 0.012985 Total SCF correction = 0.000024
|
|
|
|
Entering Dynamics: iteration = 11
|
|
time = 0.0106 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1247965438 -0.1247965449 -0.1247965484
|
|
Si 0.1247965438 0.1247965449 0.1247965484
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00132769 Ry
|
|
temperature = 139.75049766 K
|
|
Ekin + Etot (const) = -14.44794383 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 2.37E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44933232 Ry
|
|
estimated scf accuracy < 0.00000193 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.42E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44933254 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.82E-09, avg # of iterations = 1.0
|
|
|
|
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 7.3711 7.4068 7.4068
|
|
|
|
highest occupied level (ev): 7.4068
|
|
|
|
! total energy = -14.44933254 Ry
|
|
estimated scf accuracy < 4.8E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00230202 -0.00230201 -0.00230197
|
|
atom 2 type 1 force = 0.00230202 0.00230201 0.00230197
|
|
|
|
Total force = 0.005639 Total SCF correction = 0.000026
|
|
|
|
Entering Dynamics: iteration = 12
|
|
time = 0.0116 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1250624668 -0.1250624679 -0.1250624718
|
|
Si 0.1250624668 0.1250624679 0.1250624718
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00138835 Ry
|
|
temperature = 146.13548842 K
|
|
Ekin + Etot (const) = -14.44794419 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 2.44E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44934530 Ry
|
|
estimated scf accuracy < 0.00000199 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.49E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44934552 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.86E-09, avg # of iterations = 1.0
|
|
|
|
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 7.3911 7.3911 7.4024
|
|
|
|
highest occupied level (ev): 7.4024
|
|
|
|
! total energy = -14.44934553 Ry
|
|
estimated scf accuracy < 5.0E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00071546 0.00071549 0.00071556
|
|
atom 2 type 1 force = -0.00071546 -0.00071549 -0.00071556
|
|
|
|
Total force = 0.001753 Total SCF correction = 0.000026
|
|
|
|
Entering Dynamics: iteration = 13
|
|
time = 0.0126 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1253272916 -0.1253272928 -0.1253272967
|
|
Si 0.1253272916 0.1253272928 0.1253272967
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00140118 Ry
|
|
temperature = 147.48577169 K
|
|
Ekin + Etot (const) = -14.44794435 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 2.42E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44930970 Ry
|
|
estimated scf accuracy < 0.00000198 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.47E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44930992 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.84E-09, avg # of iterations = 1.0
|
|
|
|
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 7.4336
|
|
|
|
highest occupied level (ev): 7.4336
|
|
|
|
! total energy = -14.44930992 Ry
|
|
estimated scf accuracy < 5.0E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00369853 0.00369854 0.00369859
|
|
atom 2 type 1 force = -0.00369853 -0.00369854 -0.00369859
|
|
|
|
Total force = 0.009060 Total SCF correction = 0.000027
|
|
|
|
Entering Dynamics: iteration = 14
|
|
time = 0.0135 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1255864394 -0.1255864406 -0.1255864446
|
|
Si 0.1255864394 0.1255864406 0.1255864446
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00136563 Ry
|
|
temperature = 143.74431314 K
|
|
Ekin + Etot (const) = -14.44794429 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 2.32E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44922832 Ry
|
|
estimated scf accuracy < 0.00000190 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.37E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44922853 Ry
|
|
estimated scf accuracy < 0.00000014 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.75E-09, avg # of iterations = 1.0
|
|
|
|
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):
|
|
|
|
-4.7615 7.3604 7.3604 7.4642
|
|
|
|
highest occupied level (ev): 7.4642
|
|
|
|
! total energy = -14.44922854 Ry
|
|
estimated scf accuracy < 4.8E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00659675 0.00659676 0.00659681
|
|
atom 2 type 1 force = -0.00659675 -0.00659676 -0.00659681
|
|
|
|
Total force = 0.016159 Total SCF correction = 0.000026
|
|
|
|
Entering Dynamics: iteration = 15
|
|
time = 0.0145 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1258354616 -0.1258354627 -0.1258354667
|
|
Si 0.1258354616 0.1258354627 0.1258354667
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00128450 Ry
|
|
temperature = 135.20455862 K
|
|
Ekin + Etot (const) = -14.44794404 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 2.14E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44910705 Ry
|
|
estimated scf accuracy < 0.00000175 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.19E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44910725 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.61E-09, avg # of iterations = 1.0
|
|
|
|
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):
|
|
|
|
-4.7617 7.3458 7.3458 7.4936
|
|
|
|
highest occupied level (ev): 7.4936
|
|
|
|
! total energy = -14.44910725 Ry
|
|
estimated scf accuracy < 4.5E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00936246 0.00936247 0.00936252
|
|
atom 2 type 1 force = -0.00936246 -0.00936247 -0.00936252
|
|
|
|
Total force = 0.022933 Total SCF correction = 0.000026
|
|
|
|
Entering Dynamics: iteration = 16
|
|
time = 0.0155 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1260701129 -0.1260701140 -0.1260701179
|
|
Si 0.1260701129 0.1260701140 0.1260701179
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00116365 Ry
|
|
temperature = 122.48355906 K
|
|
Ekin + Etot (const) = -14.44794361 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 1.91E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44895441 Ry
|
|
estimated scf accuracy < 0.00000156 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.95E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44895459 Ry
|
|
estimated scf accuracy < 0.00000011 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.43E-09, avg # of iterations = 1.0
|
|
|
|
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):
|
|
|
|
-4.7620 7.3321 7.3321 7.5214
|
|
|
|
highest occupied level (ev): 7.5214
|
|
|
|
! total energy = -14.44895459 Ry
|
|
estimated scf accuracy < 4.0E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01195148 0.01195150 0.01195154
|
|
atom 2 type 1 force = -0.01195148 -0.01195150 -0.01195154
|
|
|
|
Total force = 0.029275 Total SCF correction = 0.000025
|
|
|
|
Entering Dynamics: iteration = 17
|
|
time = 0.0164 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1262864194 -0.1262864204 -0.1262864242
|
|
Si 0.1262864194 0.1262864204 0.1262864242
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00101155 Ry
|
|
temperature = 106.47432703 K
|
|
Ekin + Etot (const) = -14.44794304 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 1.62E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44878094 Ry
|
|
estimated scf accuracy < 0.00000133 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.66E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44878108 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.21E-09, avg # of iterations = 1.0
|
|
|
|
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 7.5470
|
|
|
|
highest occupied level (ev): 7.5470
|
|
|
|
! total energy = -14.44878109 Ry
|
|
estimated scf accuracy < 3.5E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01432362 0.01432363 0.01432368
|
|
atom 2 type 1 force = -0.01432362 -0.01432363 -0.01432368
|
|
|
|
Total force = 0.035086 Total SCF correction = 0.000023
|
|
|
|
Entering Dynamics: iteration = 18
|
|
time = 0.0174 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1264807400 -0.1264807409 -0.1264807444
|
|
Si 0.1264807400 0.1264807409 0.1264807444
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00083871 Ry
|
|
temperature = 88.28114465 K
|
|
Ekin + Etot (const) = -14.44794238 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 1.29E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44859844 Ry
|
|
estimated scf accuracy < 0.00000107 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.34E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44859856 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.72E-10, avg # of iterations = 1.0
|
|
|
|
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 7.5701
|
|
|
|
highest occupied level (ev): 7.5701
|
|
|
|
! total energy = -14.44859856 Ry
|
|
estimated scf accuracy < 2.8E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01644285 0.01644286 0.01644290
|
|
atom 2 type 1 force = -0.01644285 -0.01644286 -0.01644290
|
|
|
|
Total force = 0.040277 Total SCF correction = 0.000021
|
|
|
|
Entering Dynamics: iteration = 19
|
|
time = 0.0184 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1266498217 -0.1266498225 -0.1266498258
|
|
Si 0.1266498217 0.1266498225 0.1266498258
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00065689 Ry
|
|
temperature = 69.14294784 K
|
|
Ekin + Etot (const) = -14.44794167 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 9.73E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44841922 Ry
|
|
estimated scf accuracy < 0.00000081 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.01E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44841931 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.34E-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 = -14.44841932 Ry
|
|
estimated scf accuracy < 2.4E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01827894 0.01827895 0.01827899
|
|
atom 2 type 1 force = -0.01827894 -0.01827895 -0.01827899
|
|
|
|
Total force = 0.044774 Total SCF correction = 0.000021
|
|
|
|
Entering Dynamics: iteration = 20
|
|
time = 0.0194 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1267908462 -0.1267908470 -0.1267908499
|
|
Si 0.1267908462 0.1267908470 0.1267908499
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00047834 Ry
|
|
temperature = 50.34930660 K
|
|
Ekin + Etot (const) = -14.44794098 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 6.77E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44825528 Ry
|
|
estimated scf accuracy < 0.00000057 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.08E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44825534 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.07E-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):
|
|
|
|
-4.7632 7.2902 7.2902 7.6069
|
|
|
|
highest occupied level (ev): 7.6069
|
|
|
|
! total energy = -14.44825534 Ry
|
|
estimated scf accuracy < 1.7E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01980294 0.01980295 0.01980298
|
|
atom 2 type 1 force = -0.01980294 -0.01980295 -0.01980298
|
|
|
|
Total force = 0.048507 Total SCF correction = 0.000018
|
|
|
|
Entering Dynamics: iteration = 21
|
|
time = 0.0203 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1269014744 -0.1269014750 -0.1269014776
|
|
Si 0.1269014744 0.1269014750 0.1269014776
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00031501 Ry
|
|
temperature = 33.15701108 K
|
|
Ekin + Etot (const) = -14.44794034 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 4.15E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44811749 Ry
|
|
estimated scf accuracy < 0.00000035 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.35E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44811753 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.12E-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 = -14.44811753 Ry
|
|
estimated scf accuracy < 1.0E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02099417 0.02099417 0.02099420
|
|
atom 2 type 1 force = -0.02099417 -0.02099417 -0.02099420
|
|
|
|
Total force = 0.051425 Total SCF correction = 0.000014
|
|
|
|
Entering Dynamics: iteration = 22
|
|
time = 0.0213 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1269798778 -0.1269798783 -0.1269798803
|
|
Si 0.1269798778 0.1269798783 0.1269798803
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00017774 Ry
|
|
temperature = 18.70853691 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 wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 1.92E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44801497 Ry
|
|
estimated scf accuracy < 0.00000017 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.18E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44801499 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.58E-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 = -14.44801499 Ry
|
|
estimated scf accuracy < 5.0E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02183596 0.02183597 0.02183599
|
|
atom 2 type 1 force = -0.02183596 -0.02183597 -0.02183599
|
|
|
|
Total force = 0.053487 Total SCF correction = 0.000010
|
|
|
|
Entering Dynamics: iteration = 23
|
|
time = 0.0223 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1270247642 -0.1270247645 -0.1270247661
|
|
Si 0.1270247642 0.1270247645 0.1270247661
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00007561 Ry
|
|
temperature = 7.95836276 K
|
|
Ekin + Etot (const) = -14.44793938 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 5.96E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44795446 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.25E-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 = -14.44795447 Ry
|
|
estimated scf accuracy < 4.1E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02232172 0.02232173 0.02232175
|
|
atom 2 type 1 force = -0.02232172 -0.02232173 -0.02232175
|
|
|
|
Total force = 0.054677 Total SCF correction = 0.000007
|
|
|
|
Entering Dynamics: iteration = 24
|
|
time = 0.0232 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1270353880 -0.1270353882 -0.1270353893
|
|
Si 0.1270353880 0.1270353882 0.1270353893
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00001533 Ry
|
|
temperature = 1.61328404 K
|
|
Ekin + Etot (const) = -14.44793914 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 4.28E-11, avg # of iterations = 3.0
|
|
|
|
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 7.2761 7.2761 7.6358
|
|
|
|
highest occupied level (ev): 7.6358
|
|
|
|
! total energy = -14.44793995 Ry
|
|
estimated scf accuracy < 2.8E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02242981 0.02242981 0.02242982
|
|
atom 2 type 1 force = -0.02242981 -0.02242981 -0.02242982
|
|
|
|
Total force = 0.054942 Total SCF correction = 0.000012
|
|
|
|
Entering Dynamics: iteration = 25
|
|
time = 0.0242 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1270115833 -0.1270115834 -0.1270115839
|
|
Si 0.1270115833 0.1270115834 0.1270115839
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000086 Ry
|
|
temperature = 0.09096941 K
|
|
Ekin + Etot (const) = -14.44793909 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 3.23E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44797238 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.30E-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 7.2775 7.2775 7.6330
|
|
|
|
highest occupied level (ev): 7.6330
|
|
|
|
! total energy = -14.44797238 Ry
|
|
estimated scf accuracy < 1.2E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02217106 0.02217106 0.02217107
|
|
atom 2 type 1 force = -0.02217106 -0.02217106 -0.02217107
|
|
|
|
Total force = 0.054308 Total SCF correction = 0.000005
|
|
|
|
Entering Dynamics: iteration = 26
|
|
time = 0.0252 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1269537474 -0.1269537472 -0.1269537473
|
|
Si 0.1269537474 0.1269537472 0.1269537473
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00003315 Ry
|
|
temperature = 3.48973049 K
|
|
Ekin + Etot (const) = -14.44793923 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 1.37E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44804960 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.23E-09, 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 7.2809 7.2809 7.6261
|
|
|
|
highest occupied level (ev): 7.6261
|
|
|
|
! total energy = -14.44804961 Ry
|
|
estimated scf accuracy < 7.0E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02154509 0.02154509 0.02154509
|
|
atom 2 type 1 force = -0.02154509 -0.02154509 -0.02154509
|
|
|
|
Total force = 0.052774 Total SCF correction = 0.000016
|
|
|
|
Entering Dynamics: iteration = 27
|
|
time = 0.0261 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1268628409 -0.1268628406 -0.1268628401
|
|
Si 0.1268628409 0.1268628406 0.1268628401
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00011005 Ry
|
|
temperature = 11.58367179 K
|
|
Ekin + Etot (const) = -14.44793956 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 3.13E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44816654 Ry
|
|
estimated scf accuracy < 0.00000024 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.02E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44816657 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.18E-10, avg # of iterations = 1.0
|
|
|
|
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):
|
|
|
|
-4.7634 7.2861 7.2861 7.6153
|
|
|
|
highest occupied level (ev): 7.6153
|
|
|
|
! total energy = -14.44816657 Ry
|
|
estimated scf accuracy < 7.8E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02057147 0.02057147 0.02057147
|
|
atom 2 type 1 force = -0.02057147 -0.02057147 -0.02057147
|
|
|
|
Total force = 0.050390 Total SCF correction = 0.000010
|
|
|
|
Entering Dynamics: iteration = 28
|
|
time = 0.0271 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1267403584 -0.1267403580 -0.1267403570
|
|
Si 0.1267403584 0.1267403580 0.1267403570
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00022650 Ry
|
|
temperature = 23.84071909 K
|
|
Ekin + Etot (const) = -14.44794008 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 5.57E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44831550 Ry
|
|
estimated scf accuracy < 0.00000044 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.48E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44831556 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.88E-10, avg # of iterations = 1.0
|
|
|
|
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):
|
|
|
|
-4.7631 7.2932 7.2932 7.6007
|
|
|
|
highest occupied level (ev): 7.6007
|
|
|
|
! total energy = -14.44831556 Ry
|
|
estimated scf accuracy < 1.3E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01924888 0.01924887 0.01924886
|
|
atom 2 type 1 force = -0.01924888 -0.01924887 -0.01924886
|
|
|
|
Total force = 0.047150 Total SCF correction = 0.000013
|
|
|
|
Entering Dynamics: iteration = 29
|
|
time = 0.0281 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1265883300 -0.1265883295 -0.1265883279
|
|
Si 0.1265883300 0.1265883295 0.1265883279
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00037483 Ry
|
|
temperature = 39.45428765 K
|
|
Ekin + Etot (const) = -14.44794072 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 8.48E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44848661 Ry
|
|
estimated scf accuracy < 0.00000067 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.39E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44848670 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.00E-10, avg # of iterations = 1.0
|
|
|
|
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 7.3020 7.3020 7.5826
|
|
|
|
highest occupied level (ev): 7.5826
|
|
|
|
! total energy = -14.44848670 Ry
|
|
estimated scf accuracy < 2.0E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01760167 0.01760167 0.01760165
|
|
atom 2 type 1 force = -0.01760167 -0.01760167 -0.01760165
|
|
|
|
Total force = 0.043115 Total SCF correction = 0.000016
|
|
|
|
Entering Dynamics: iteration = 30
|
|
time = 0.0290 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1264092840 -0.1264092834 -0.1264092814
|
|
Si 0.1264092840 0.1264092834 0.1264092814
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00054522 Ry
|
|
temperature = 57.38862743 K
|
|
Ekin + Etot (const) = -14.44794148 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 1.17E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44866849 Ry
|
|
estimated scf accuracy < 0.00000093 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.16E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44866860 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.34E-10, avg # of iterations = 1.0
|
|
|
|
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 7.3125 7.3125 7.5613
|
|
|
|
highest occupied level (ev): 7.5613
|
|
|
|
! total energy = -14.44866861 Ry
|
|
estimated scf accuracy < 2.7E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01565356 0.01565355 0.01565353
|
|
atom 2 type 1 force = -0.01565356 -0.01565355 -0.01565353
|
|
|
|
Total force = 0.038343 Total SCF correction = 0.000019
|
|
|
|
Entering Dynamics: iteration = 31
|
|
time = 0.0300 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1262062108 -0.1262062099 -0.1262062075
|
|
Si 0.1262062108 0.1262062099 0.1262062075
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00072630 Ry
|
|
temperature = 76.44908593 K
|
|
Ekin + Etot (const) = -14.44794231 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 1.49E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44884894 Ry
|
|
estimated scf accuracy < 0.00000119 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.48E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44884908 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.08E-09, avg # of iterations = 1.0
|
|
|
|
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 7.3243 7.3243 7.5372
|
|
|
|
highest occupied level (ev): 7.5372
|
|
|
|
! total energy = -14.44884909 Ry
|
|
estimated scf accuracy < 3.4E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01343304 0.01343304 0.01343301
|
|
atom 2 type 1 force = -0.01343304 -0.01343304 -0.01343301
|
|
|
|
Total force = 0.032904 Total SCF correction = 0.000021
|
|
|
|
Entering Dynamics: iteration = 32
|
|
time = 0.0310 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1259825185 -0.1259825176 -0.1259825147
|
|
Si 0.1259825185 0.1259825176 0.1259825147
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00090593 Ry
|
|
temperature = 95.35707647 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 wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 1.79E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44901575 Ry
|
|
estimated scf accuracy < 0.00000143 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.79E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44901592 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.31E-09, avg # of iterations = 1.0
|
|
|
|
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 7.3373 7.3373 7.5107
|
|
|
|
highest occupied level (ev): 7.5107
|
|
|
|
! total energy = -14.44901592 Ry
|
|
estimated scf accuracy < 4.0E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01097270 0.01097269 0.01097266
|
|
atom 2 type 1 force = -0.01097270 -0.01097269 -0.01097266
|
|
|
|
Total force = 0.026877 Total SCF correction = 0.000023
|
|
|
|
Entering Dynamics: iteration = 33
|
|
time = 0.0319 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1257419838 -0.1257419828 -0.1257419796
|
|
Si 0.1257419838 0.1257419828 0.1257419796
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00107196 Ry
|
|
temperature = 112.83265445 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 wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 2.04E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44915752 Ry
|
|
estimated scf accuracy < 0.00000165 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.06E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44915771 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.51E-09, avg # of iterations = 1.0
|
|
|
|
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 7.3514 7.3514 7.4823
|
|
|
|
highest occupied level (ev): 7.4823
|
|
|
|
! total energy = -14.44915772 Ry
|
|
estimated scf accuracy < 4.5E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00831121 0.00831120 0.00831117
|
|
atom 2 type 1 force = -0.00831121 -0.00831120 -0.00831117
|
|
|
|
Total force = 0.020358 Total SCF correction = 0.000025
|
|
|
|
Entering Dynamics: iteration = 34
|
|
time = 0.0329 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1254886918 -0.1254886907 -0.1254886873
|
|
Si 0.1254886918 0.1254886907 0.1254886873
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00121302 Ry
|
|
temperature = 127.68004462 K
|
|
Ekin + Etot (const) = -14.44794470 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 2.24E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44926441 Ry
|
|
estimated scf accuracy < 0.00000182 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.28E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44926462 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.68E-09, avg # of iterations = 1.0
|
|
|
|
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 7.3662 7.3662 7.4523
|
|
|
|
highest occupied level (ev): 7.4523
|
|
|
|
! total energy = -14.44926462 Ry
|
|
estimated scf accuracy < 4.9E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00549023 0.00549022 0.00549018
|
|
atom 2 type 1 force = -0.00549023 -0.00549022 -0.00549018
|
|
|
|
Total force = 0.013448 Total SCF correction = 0.000026
|
|
|
|
Entering Dynamics: iteration = 35
|
|
time = 0.0339 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1252269727 -0.1252269715 -0.1252269678
|
|
Si 0.1252269727 0.1252269715 0.1252269678
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00131932 Ry
|
|
temperature = 138.86953929 K
|
|
Ekin + Etot (const) = -14.44794530 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 2.38E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44932886 Ry
|
|
estimated scf accuracy < 0.00000194 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.42E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44932908 Ry
|
|
estimated scf accuracy < 0.00000014 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.80E-09, avg # of iterations = 1.0
|
|
|
|
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 7.3816 7.3816 7.4215
|
|
|
|
highest occupied level (ev): 7.4215
|
|
|
|
! total energy = -14.44932909 Ry
|
|
estimated scf accuracy < 5.1E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00255530 0.00255528 0.00255524
|
|
atom 2 type 1 force = -0.00255530 -0.00255528 -0.00255524
|
|
|
|
Total force = 0.006259 Total SCF correction = 0.000026
|
|
|
|
Entering Dynamics: iteration = 36
|
|
time = 0.0348 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1249613313 -0.1249613301 -0.1249613262
|
|
Si 0.1249613313 0.1249613301 0.1249613262
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00138335 Ry
|
|
temperature = 145.60923999 K
|
|
Ekin + Etot (const) = -14.44794574 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 2.44E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44934613 Ry
|
|
estimated scf accuracy < 0.00000199 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.49E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44934636 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.85E-09, avg # of iterations = 1.0
|
|
|
|
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 7.3902 7.3972 7.3972
|
|
|
|
highest occupied level (ev): 7.3972
|
|
|
|
! total energy = -14.44934636 Ry
|
|
estimated scf accuracy < 5.0E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00044529 -0.00044531 -0.00044541
|
|
atom 2 type 1 force = 0.00044529 0.00044531 0.00044541
|
|
|
|
Total force = 0.001091 Total SCF correction = 0.000026
|
|
|
|
Entering Dynamics: iteration = 37
|
|
time = 0.0358 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1246963734 -0.1246963722 -0.1246963683
|
|
Si 0.1246963734 0.1246963722 0.1246963683
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00140039 Ry
|
|
temperature = 147.40316565 K
|
|
Ekin + Etot (const) = -14.44794597 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 2.42E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44931469 Ry
|
|
estimated scf accuracy < 0.00000197 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.46E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44931491 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.85E-09, avg # of iterations = 1.0
|
|
|
|
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 7.3590 7.4128 7.4128
|
|
|
|
highest occupied level (ev): 7.4128
|
|
|
|
! total energy = -14.44931492 Ry
|
|
estimated scf accuracy < 4.8E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00346009 -0.00346010 -0.00346015
|
|
atom 2 type 1 force = 0.00346009 0.00346010 0.00346015
|
|
|
|
Total force = 0.008476 Total SCF correction = 0.000026
|
|
|
|
Entering Dynamics: iteration = 38
|
|
time = 0.0368 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1244367265 -0.1244367254 -0.1244367215
|
|
Si 0.1244367265 0.1244367254 0.1244367215
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00136893 Ry
|
|
temperature = 144.09129783 K
|
|
Ekin + Etot (const) = -14.44794599 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 2.31E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44923638 Ry
|
|
estimated scf accuracy < 0.00000188 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.36E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44923659 Ry
|
|
estimated scf accuracy < 0.00000014 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.78E-09, avg # of iterations = 1.0
|
|
|
|
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 7.3286 7.4282 7.4282
|
|
|
|
highest occupied level (ev): 7.4282
|
|
|
|
! total energy = -14.44923659 Ry
|
|
estimated scf accuracy < 4.5E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00643600 -0.00643601 -0.00643605
|
|
atom 2 type 1 force = 0.00643600 0.00643601 0.00643605
|
|
|
|
Total force = 0.015765 Total SCF correction = 0.000025
|
|
|
|
Entering Dynamics: iteration = 39
|
|
time = 0.0377 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1241869585 -0.1241869575 -0.1241869537
|
|
Si 0.1241869585 0.1241869575 0.1241869537
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00129080 Ry
|
|
temperature = 135.86774131 K
|
|
Ekin + Etot (const) = -14.44794579 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 2.13E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44911636 Ry
|
|
estimated scf accuracy < 0.00000174 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.17E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44911655 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.65E-09, avg # of iterations = 1.0
|
|
|
|
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):
|
|
|
|
-4.7617 7.2993 7.4429 7.4429
|
|
|
|
highest occupied level (ev): 7.4429
|
|
|
|
! total energy = -14.44911655 Ry
|
|
estimated scf accuracy < 4.0E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00931901 -0.00931902 -0.00931906
|
|
atom 2 type 1 force = 0.00931901 0.00931902 0.00931906
|
|
|
|
Total force = 0.022827 Total SCF correction = 0.000024
|
|
|
|
Entering Dynamics: iteration = 40
|
|
time = 0.0387 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1239514947 -0.1239514937 -0.1239514901
|
|
Si 0.1239514947 0.1239514937 0.1239514901
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00117116 Ry
|
|
temperature = 123.27402264 K
|
|
Ekin + Etot (const) = -14.44794540 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 1.89E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44896280 Ry
|
|
estimated scf accuracy < 0.00000154 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.92E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44896297 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.47E-09, avg # of iterations = 1.0
|
|
|
|
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):
|
|
|
|
-4.7620 7.2718 7.4569 7.4569
|
|
|
|
highest occupied level (ev): 7.4569
|
|
|
|
! total energy = -14.44896297 Ry
|
|
estimated scf accuracy < 3.5E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01205539 -0.01205540 -0.01205544
|
|
atom 2 type 1 force = 0.01205539 0.01205540 0.01205544
|
|
|
|
Total force = 0.029530 Total SCF correction = 0.000022
|
|
|
|
Entering Dynamics: iteration = 41
|
|
time = 0.0397 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1237345352 -0.1237345343 -0.1237345309
|
|
Si 0.1237345352 0.1237345343 0.1237345309
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00101814 Ry
|
|
temperature = 107.16744562 K
|
|
Ekin + Etot (const) = -14.44794483 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 1.60E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -14.44878636 Ry
|
|
estimated scf accuracy < 0.00000130 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.63E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -14.44878650 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.25E-09, avg # of iterations = 1.0
|
|
|
|
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 = -14.44878650 Ry
|
|
estimated scf accuracy < 2.9E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01459280 -0.01459281 -0.01459285
|
|
atom 2 type 1 force = 0.01459280 0.01459281 0.01459285
|
|
|
|
Total force = 0.035745 Total SCF correction = 0.000021
|
|
|
|
Entering Dynamics: iteration = 42
|
|
time = 0.0406 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1235399748 -0.1235399740 -0.1235399709
|
|
Si 0.1235399748 0.1235399740 0.1235399709
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00084236 Ry
|
|
temperature = 88.66543934 K
|
|
Ekin + Etot (const) = -14.44794414 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 1.25E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -14.44859945 Ry
|
|
estimated scf accuracy < 0.00000104 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.30E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -14.44859956 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.01E-09, avg # of iterations = 1.0
|
|
|
|
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 = -14.44859957 Ry
|
|
estimated scf accuracy < 2.2E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01688146 -0.01688147 -0.01688151
|
|
atom 2 type 1 force = 0.01688146 0.01688147 0.01688151
|
|
|
|
Total force = 0.041351 Total SCF correction = 0.000018
|
|
|
|
Entering Dynamics: iteration = 43
|
|
time = 0.0416 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1233713265 -0.1233713258 -0.1233713231
|
|
Si 0.1233713265 0.1233713258 0.1233713231
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00065619 Ry
|
|
temperature = 69.06928539 K
|
|
Ekin + Etot (const) = -14.44794338 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 9.35E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -14.44841537 Ry
|
|
estimated scf accuracy < 0.00000078 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.76E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -14.44841545 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.59E-10, avg # of iterations = 1.0
|
|
|
|
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 = -14.44841546 Ry
|
|
estimated scf accuracy < 1.6E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01887552 -0.01887553 -0.01887556
|
|
atom 2 type 1 force = 0.01887552 0.01887553 0.01887556
|
|
|
|
Total force = 0.046235 Total SCF correction = 0.000016
|
|
|
|
Entering Dynamics: iteration = 44
|
|
time = 0.0426 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1232316510 -0.1232316505 -0.1232316482
|
|
Si 0.1232316510 0.1232316505 0.1232316482
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00047286 Ry
|
|
temperature = 49.77212477 K
|
|
Ekin + Etot (const) = -14.44794260 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 6.36E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -14.44824733 Ry
|
|
estimated scf accuracy < 0.00000053 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.67E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -14.44824738 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.21E-10, avg # of iterations = 1.0
|
|
|
|
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 7.1879 7.4996 7.4996
|
|
|
|
highest occupied level (ev): 7.4996
|
|
|
|
! total energy = -14.44824738 Ry
|
|
estimated scf accuracy < 1.1E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02053410 -0.02053411 -0.02053413
|
|
atom 2 type 1 force = 0.02053410 0.02053411 0.02053413
|
|
|
|
Total force = 0.050298 Total SCF correction = 0.000014
|
|
|
|
Entering Dynamics: iteration = 45
|
|
time = 0.0435 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1231234943 -0.1231234938 -0.1231234920
|
|
Si 0.1231234943 0.1231234938 0.1231234920
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00030551 Ry
|
|
temperature = 32.15787484 K
|
|
Ekin + Etot (const) = -14.44794187 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 3.77E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -14.44810746 Ry
|
|
estimated scf accuracy < 0.00000032 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.98E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -14.44810750 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.13E-10, avg # of iterations = 1.0
|
|
|
|
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 7.1753 7.5061 7.5061
|
|
|
|
highest occupied level (ev): 7.5061
|
|
|
|
! total energy = -14.44810750 Ry
|
|
estimated scf accuracy < 6.2E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02182280 -0.02182280 -0.02182283
|
|
atom 2 type 1 force = 0.02182280 0.02182280 0.02182283
|
|
|
|
Total force = 0.053455 Total SCF correction = 0.000011
|
|
|
|
Entering Dynamics: iteration = 46
|
|
time = 0.0445 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1230488342 -0.1230488340 -0.1230488325
|
|
Si 0.1230488342 0.1230488340 0.1230488325
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00016624 Ry
|
|
temperature = 17.49859845 K
|
|
Ekin + Etot (const) = -14.44794125 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 1.68E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -14.44800594 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.88E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -14.44800596 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.50E-10, avg # of iterations = 1.0
|
|
|
|
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 7.1667 7.5105 7.5105
|
|
|
|
highest occupied level (ev): 7.5105
|
|
|
|
! total energy = -14.44800596 Ry
|
|
estimated scf accuracy < 2.8E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02271452 -0.02271452 -0.02271454
|
|
atom 2 type 1 force = 0.02271452 0.02271452 0.02271454
|
|
|
|
Total force = 0.055639 Total SCF correction = 0.000008
|
|
|
|
Entering Dynamics: iteration = 47
|
|
time = 0.0455 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1230090397 -0.1230090396 -0.1230090386
|
|
Si 0.1230090397 0.1230090396 0.1230090386
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00006516 Ry
|
|
temperature = 6.85860357 K
|
|
Ekin + Etot (const) = -14.44794080 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 4.61E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -14.44795016 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.46E-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 7.1620 7.5129 7.5129
|
|
|
|
highest occupied level (ev): 7.5129
|
|
|
|
! total energy = -14.44795017 Ry
|
|
estimated scf accuracy < 3.4E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02319453 -0.02319453 -0.02319454
|
|
atom 2 type 1 force = 0.02319453 0.02319453 0.02319454
|
|
|
|
Total force = 0.056815 Total SCF correction = 0.000007
|
|
|
|
Entering Dynamics: iteration = 48
|
|
time = 0.0464 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1230048474 -0.1230048475 -0.1230048470
|
|
Si 0.1230048474 0.1230048475 0.1230048470
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000962 Ry
|
|
temperature = 1.01299573 K
|
|
Ekin + Etot (const) = -14.44794055 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 5.06E-11, avg # of iterations = 3.0
|
|
|
|
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 7.1616 7.5131 7.5131
|
|
|
|
highest occupied level (ev): 7.5131
|
|
|
|
! total energy = -14.44794423 Ry
|
|
estimated scf accuracy < 4.1E-10 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02323966 -0.02323966 -0.02323967
|
|
atom 2 type 1 force = 0.02323966 0.02323966 0.02323967
|
|
|
|
Total force = 0.056925 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 49
|
|
time = 0.0474 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1230363267 -0.1230363269 -0.1230363270
|
|
Si 0.1230363267 0.1230363269 0.1230363270
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000370 Ry
|
|
temperature = 0.38985510 K
|
|
Ekin + Etot (const) = -14.44794052 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing config-only to output data dir ./pwscf.save/ :
|
|
XML data file
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
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 = 4.83E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -14.44798854 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 0.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7638 7.1653 7.5112 7.5112
|
|
|
|
highest occupied level (ev): 7.5112
|
|
|
|
! total energy = -14.44798855 Ry
|
|
estimated scf accuracy < 2.3E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02285917 -0.02285917 -0.02285917
|
|
atom 2 type 1 force = 0.02285917 0.02285917 0.02285917
|
|
|
|
Total force = 0.055993 Total SCF correction = 0.000010
|
|
|
|
Entering Dynamics: iteration = 50
|
|
time = 0.0484 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.1231028936 -0.1231028939 -0.1231028945
|
|
Si 0.1231028936 0.1231028939 0.1231028945
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00004782 Ry
|
|
temperature = 5.03313868 K
|
|
Ekin + Etot (const) = -14.44794073 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 : 0.11s CPU 0.13s WALL ( 50 calls)
|
|
update_pot : 0.01s CPU 0.01s 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 : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.06s CPU 0.07s WALL ( 196 calls)
|
|
sum_band : 0.02s CPU 0.02s WALL ( 196 calls)
|
|
v_of_rho : 0.01s CPU 0.02s WALL ( 197 calls)
|
|
mix_rho : 0.00s CPU 0.01s WALL ( 196 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.00s CPU 0.00s WALL ( 443 calls)
|
|
cegterg : 0.06s CPU 0.07s WALL ( 196 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.01s CPU 0.01s WALL ( 412 calls)
|
|
h_psi : 0.04s CPU 0.05s WALL ( 511 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 314 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.00s CPU 0.00s WALL ( 511 calls)
|
|
vloc_psi : 0.04s CPU 0.04s WALL ( 511 calls)
|
|
0.00s GPU ( 511 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 511 calls)
|
|
|
|
General routines
|
|
calbec : 0.00s CPU 0.01s WALL ( 759 calls)
|
|
fft : 0.02s CPU 0.02s WALL ( 739 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 196 calls)
|
|
fftw : 0.04s CPU 0.04s WALL ( 4322 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 97 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 0.39s CPU 0.43s WALL
|
|
|
|
|
|
This run was terminated on: 17: 7:17 23Jan2025
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|