mirror of https://gitlab.com/QEF/q-e.git
804 lines
27 KiB
Plaintext
804 lines
27 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:15:15
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Serial version
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Reading input from relax.in
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
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file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
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gamma-point specific algorithms are used
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 1649 1101 277 50541 27609 3407
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bravais-lattice index = 1
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lattice parameter (alat) = 12.0000 a.u.
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unit-cell volume = 1728.0000 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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number of electrons = 10.00
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number of Kohn-Sham states= 5
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kinetic-energy cutoff = 24.0000 Ry
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charge density cutoff = 144.0000 Ry
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convergence threshold = 1.0E-06
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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nstep = 50
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celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for O read from file:
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/home/giannozz/trunk/espresso/test-suite/..//pseudo/O.pz-rrkjus.UPF
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MD5 check sum: 24fb942a68ef5d262e498166c462ef4a
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Pseudo is Ultrasoft, Zval = 6.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1269 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for C read from file:
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/home/giannozz/trunk/espresso/test-suite/..//pseudo/C.pz-rrkjus.UPF
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MD5 check sum: a648be5dbf3fafdfb4e35f5396849845
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Pseudo is Ultrasoft, 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 1425 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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O 6.00 1.00000 O ( 1.00)
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C 4.00 1.00000 C ( 1.00)
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8 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 C tau( 1) = ( 0.1880000 0.0000000 0.0000000 )
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2 O tau( 2) = ( 0.0000000 0.0000000 0.0000000 )
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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: 25271 G-vectors FFT dimensions: ( 45, 45, 45)
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Smooth grid: 13805 G-vectors FFT dimensions: ( 40, 40, 40)
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Estimated max dynamical RAM per process > 37.37 MB
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.003742
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starting charge 9.99996, renormalised to 10.00000
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negative rho (up, down): 3.742E-03 0.000E+00
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Starting wfc are 8 randomized atomic wfcs
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total cpu time spent up to now is 1.1 secs
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per-process dynamical memory: 30.3 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 24.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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negative rho (up, down): 5.477E-03 0.000E+00
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total cpu time spent up to now is 1.3 secs
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total energy = -43.00560028 Ry
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Harris-Foulkes estimate = -43.13946473 Ry
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estimated scf accuracy < 0.20142084 Ry
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iteration # 2 ecut= 24.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.01E-03, avg # of iterations = 4.0
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negative rho (up, down): 1.128E-02 0.000E+00
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total cpu time spent up to now is 1.4 secs
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total energy = -42.97192905 Ry
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Harris-Foulkes estimate = -43.22189611 Ry
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estimated scf accuracy < 0.69794621 Ry
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iteration # 3 ecut= 24.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.01E-03, avg # of iterations = 3.0
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negative rho (up, down): 4.952E-03 0.000E+00
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total cpu time spent up to now is 1.6 secs
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total energy = -43.09499395 Ry
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Harris-Foulkes estimate = -43.09749186 Ry
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estimated scf accuracy < 0.00768862 Ry
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iteration # 4 ecut= 24.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.69E-05, avg # of iterations = 2.0
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negative rho (up, down): 4.579E-03 0.000E+00
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total cpu time spent up to now is 1.7 secs
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total energy = -43.09571104 Ry
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Harris-Foulkes estimate = -43.09617585 Ry
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estimated scf accuracy < 0.00118904 Ry
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iteration # 5 ecut= 24.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.19E-05, avg # of iterations = 3.0
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negative rho (up, down): 4.609E-03 0.000E+00
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total cpu time spent up to now is 1.8 secs
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total energy = -43.09622618 Ry
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Harris-Foulkes estimate = -43.09637952 Ry
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estimated scf accuracy < 0.00054718 Ry
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iteration # 6 ecut= 24.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.47E-06, avg # of iterations = 1.0
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negative rho (up, down): 4.621E-03 0.000E+00
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total cpu time spent up to now is 2.0 secs
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total energy = -43.09619459 Ry
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Harris-Foulkes estimate = -43.09625737 Ry
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estimated scf accuracy < 0.00019300 Ry
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iteration # 7 ecut= 24.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.93E-06, avg # of iterations = 3.0
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negative rho (up, down): 4.627E-03 0.000E+00
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total cpu time spent up to now is 2.1 secs
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total energy = -43.09625490 Ry
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Harris-Foulkes estimate = -43.09626006 Ry
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estimated scf accuracy < 0.00001788 Ry
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iteration # 8 ecut= 24.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.79E-07, avg # of iterations = 2.0
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negative rho (up, down): 4.628E-03 0.000E+00
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total cpu time spent up to now is 2.2 secs
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total energy = -43.09625733 Ry
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Harris-Foulkes estimate = -43.09625777 Ry
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estimated scf accuracy < 0.00000256 Ry
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iteration # 9 ecut= 24.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.56E-08, avg # of iterations = 3.0
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negative rho (up, down): 4.628E-03 0.000E+00
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total cpu time spent up to now is 2.4 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
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-27.8990 -13.4027 -10.8557 -10.8557 -8.5036
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highest occupied level (ev): -8.5036
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! total energy = -43.09625738 Ry
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Harris-Foulkes estimate = -43.09625770 Ry
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estimated scf accuracy < 0.00000039 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -64.82452638 Ry
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hartree contribution = 33.55448961 Ry
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xc contribution = -9.77042089 Ry
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ewald contribution = -2.05579972 Ry
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convergence has been achieved in 9 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 2 force = -0.21576369 0.00000000 0.00000000
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atom 2 type 1 force = 0.21576369 0.00000000 0.00000000
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Total force = 0.215764 Total SCF correction = 0.000570
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BFGS Geometry Optimization
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number of scf cycles = 1
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number of bfgs steps = 0
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energy new = -43.0962573845 Ry
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new trust radius = 0.2157636867 bohr
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new conv_thr = 0.0000010000 Ry
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ATOMIC_POSITIONS (bohr)
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C 2.040236313 0.000000000 0.000000000
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O 0.000000000 0.000000000 0.000000000 0 0 0
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Writing output data file pwscf.save
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Check: negative starting charge= -0.003742
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NEW-OLD atomic charge density approx. for the potential
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Check: negative starting charge= -0.003805
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negative rho (up, down): 4.685E-03 0.000E+00
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total cpu time spent up to now is 2.7 secs
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per-process dynamical memory: 36.3 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 24.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 6.0
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negative rho (up, down): 5.190E-03 0.000E+00
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total cpu time spent up to now is 2.8 secs
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total energy = -43.09141135 Ry
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Harris-Foulkes estimate = -43.10570457 Ry
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estimated scf accuracy < 0.02450099 Ry
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iteration # 2 ecut= 24.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.45E-04, avg # of iterations = 2.0
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negative rho (up, down): 4.954E-03 0.000E+00
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total cpu time spent up to now is 3.0 secs
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total energy = -43.09630706 Ry
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Harris-Foulkes estimate = -43.09720161 Ry
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estimated scf accuracy < 0.00178486 Ry
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iteration # 3 ecut= 24.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.78E-05, avg # of iterations = 2.0
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negative rho (up, down): 4.884E-03 0.000E+00
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total cpu time spent up to now is 3.1 secs
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total energy = -43.09661885 Ry
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Harris-Foulkes estimate = -43.09674573 Ry
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estimated scf accuracy < 0.00022392 Ry
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iteration # 4 ecut= 24.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.24E-06, avg # of iterations = 3.0
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negative rho (up, down): 4.844E-03 0.000E+00
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total cpu time spent up to now is 3.3 secs
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total energy = -43.09664778 Ry
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Harris-Foulkes estimate = -43.09675067 Ry
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estimated scf accuracy < 0.00024403 Ry
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iteration # 5 ecut= 24.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.24E-06, avg # of iterations = 2.0
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negative rho (up, down): 4.859E-03 0.000E+00
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total cpu time spent up to now is 3.4 secs
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total energy = -43.09668898 Ry
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Harris-Foulkes estimate = -43.09668949 Ry
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estimated scf accuracy < 0.00000124 Ry
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iteration # 6 ecut= 24.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.24E-08, avg # of iterations = 4.0
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negative rho (up, down): 4.857E-03 0.000E+00
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total cpu time spent up to now is 3.6 secs
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total energy = -43.09669227 Ry
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Harris-Foulkes estimate = -43.09669412 Ry
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estimated scf accuracy < 0.00000476 Ry
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iteration # 7 ecut= 24.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.24E-08, avg # of iterations = 3.0
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negative rho (up, down): 4.854E-03 0.000E+00
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total cpu time spent up to now is 3.7 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
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-29.6418 -13.3815 -11.8945 -11.8945 -8.2531
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highest occupied level (ev): -8.2531
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! total energy = -43.09669286 Ry
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Harris-Foulkes estimate = -43.09669292 Ry
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estimated scf accuracy < 0.00000009 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -68.53625446 Ry
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hartree contribution = 35.29035116 Ry
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xc contribution = -9.98595197 Ry
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ewald contribution = 0.13516241 Ry
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convergence has been achieved in 7 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 2 force = 0.27789836 0.00000000 0.00000000
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atom 2 type 1 force = -0.27789836 0.00000000 0.00000000
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Total force = 0.277898 Total SCF correction = 0.000159
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number of scf cycles = 2
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number of bfgs steps = 1
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energy old = -43.0962573845 Ry
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energy new = -43.0966928607 Ry
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CASE: energy _new > energy _old
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new trust radius = 0.1089005231 bohr
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new conv_thr = 0.0000010000 Ry
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ATOMIC_POSITIONS (bohr)
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C 2.147099477 0.000000000 0.000000000
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O 0.000000000 0.000000000 0.000000000 0 0 0
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Writing output data file pwscf.save
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Check: negative starting charge= -0.003805
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NEW-OLD atomic charge density approx. for the potential
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Check: negative starting charge= -0.003773
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negative rho (up, down): 4.841E-03 0.000E+00
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total cpu time spent up to now is 4.0 secs
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per-process dynamical memory: 36.3 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 24.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 6.0
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negative rho (up, down): 4.521E-03 0.000E+00
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total cpu time spent up to now is 4.1 secs
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total energy = -43.10822701 Ry
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Harris-Foulkes estimate = -43.11217514 Ry
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estimated scf accuracy < 0.00673031 Ry
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iteration # 2 ecut= 24.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.73E-05, avg # of iterations = 2.0
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negative rho (up, down): 4.658E-03 0.000E+00
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total cpu time spent up to now is 4.3 secs
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total energy = -43.10959314 Ry
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Harris-Foulkes estimate = -43.10983938 Ry
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estimated scf accuracy < 0.00049914 Ry
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iteration # 3 ecut= 24.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.99E-06, avg # of iterations = 2.0
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negative rho (up, down): 4.677E-03 0.000E+00
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total cpu time spent up to now is 4.4 secs
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total energy = -43.10966909 Ry
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Harris-Foulkes estimate = -43.10974284 Ry
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estimated scf accuracy < 0.00013250 Ry
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iteration # 4 ecut= 24.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.32E-06, avg # of iterations = 3.0
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negative rho (up, down): 4.718E-03 0.000E+00
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total cpu time spent up to now is 4.6 secs
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total energy = -43.10970218 Ry
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Harris-Foulkes estimate = -43.10971933 Ry
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estimated scf accuracy < 0.00004392 Ry
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iteration # 5 ecut= 24.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.39E-07, avg # of iterations = 2.0
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negative rho (up, down): 4.714E-03 0.000E+00
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total cpu time spent up to now is 4.7 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
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-28.7622 -13.3827 -11.3565 -11.3565 -8.3885
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highest occupied level (ev): -8.3885
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! total energy = -43.10970947 Ry
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Harris-Foulkes estimate = -43.10970957 Ry
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estimated scf accuracy < 0.00000025 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -66.62199211 Ry
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hartree contribution = 34.39252108 Ry
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xc contribution = -9.87286653 Ry
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ewald contribution = -1.00737192 Ry
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convergence has been achieved in 5 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 2 force = -0.01574650 0.00000000 0.00000000
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atom 2 type 1 force = 0.01574650 0.00000000 0.00000000
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Total force = 0.015747 Total SCF correction = 0.000229
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number of scf cycles = 3
|
|
number of bfgs steps = 1
|
|
|
|
energy old = -43.0962573845 Ry
|
|
energy new = -43.1097094714 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0085732739 bohr
|
|
new conv_thr = 0.0000001575 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
C 2.138526203 0.000000000 0.000000000
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.003773
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.003775
|
|
|
|
negative rho (up, down): 4.714E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.0 secs
|
|
|
|
per-process dynamical memory: 36.3 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 24.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 4.738E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.1 secs
|
|
|
|
total energy = -43.10975406 Ry
|
|
Harris-Foulkes estimate = -43.10978279 Ry
|
|
estimated scf accuracy < 0.00004742 Ry
|
|
|
|
iteration # 2 ecut= 24.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.74E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 4.729E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.3 secs
|
|
|
|
total energy = -43.10976422 Ry
|
|
Harris-Foulkes estimate = -43.10976717 Ry
|
|
estimated scf accuracy < 0.00000538 Ry
|
|
|
|
iteration # 3 ecut= 24.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.38E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 4.724E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.4 secs
|
|
|
|
total energy = -43.10976529 Ry
|
|
Harris-Foulkes estimate = -43.10976538 Ry
|
|
estimated scf accuracy < 0.00000022 Ry
|
|
|
|
iteration # 4 ecut= 24.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.15E-09, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 4.723E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.5 secs
|
|
|
|
total energy = -43.10976536 Ry
|
|
Harris-Foulkes estimate = -43.10976565 Ry
|
|
estimated scf accuracy < 0.00000114 Ry
|
|
|
|
iteration # 5 ecut= 24.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.15E-09, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 4.724E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
|
|
|
|
-28.8307 -13.3815 -11.3975 -11.3975 -8.3772
|
|
|
|
highest occupied level (ev): -8.3772
|
|
|
|
! total energy = -43.10976531 Ry
|
|
Harris-Foulkes estimate = -43.10976544 Ry
|
|
estimated scf accuracy < 0.00000014 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -66.76958990 Ry
|
|
hartree contribution = 34.46140802 Ry
|
|
xc contribution = -9.88149278 Ry
|
|
ewald contribution = -0.92009065 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 2 force = 0.00338484 0.00000000 0.00000000
|
|
atom 2 type 1 force = -0.00338484 0.00000000 0.00000000
|
|
|
|
Total force = 0.003385 Total SCF correction = 0.000432
|
|
SCF correction compared to forces is large: reduce conv_thr to get better values
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 2
|
|
|
|
energy old = -43.1097094714 Ry
|
|
energy new = -43.1097653111 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0015168383 bohr
|
|
new conv_thr = 0.0000000100 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
C 2.140043041 0.000000000 0.000000000
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.003775
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.003775
|
|
|
|
negative rho (up, down): 4.724E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.0 secs
|
|
|
|
per-process dynamical memory: 36.3 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 24.00 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 = 1.96E-08, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 4.721E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.2 secs
|
|
|
|
total energy = -43.10976725 Ry
|
|
Harris-Foulkes estimate = -43.10976877 Ry
|
|
estimated scf accuracy < 0.00000225 Ry
|
|
|
|
iteration # 2 ecut= 24.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.25E-08, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 4.720E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.3 secs
|
|
|
|
total energy = -43.10976734 Ry
|
|
Harris-Foulkes estimate = -43.10976856 Ry
|
|
estimated scf accuracy < 0.00000256 Ry
|
|
|
|
iteration # 3 ecut= 24.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.25E-08, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 4.723E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.4 secs
|
|
|
|
total energy = -43.10976795 Ry
|
|
Harris-Foulkes estimate = -43.10976806 Ry
|
|
estimated scf accuracy < 0.00000029 Ry
|
|
|
|
iteration # 4 ecut= 24.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.89E-09, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 4.723E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
|
|
|
|
-28.8190 -13.3823 -11.3907 -11.3907 -8.3784
|
|
|
|
highest occupied level (ev): -8.3784
|
|
|
|
! total energy = -43.10976799 Ry
|
|
Harris-Foulkes estimate = -43.10976799 Ry
|
|
estimated scf accuracy < 8.7E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -66.74427692 Ry
|
|
hartree contribution = 34.45022354 Ry
|
|
xc contribution = -9.88012852 Ry
|
|
ewald contribution = -0.93558609 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 2 force = 0.00002275 0.00000000 0.00000000
|
|
atom 2 type 1 force = -0.00002275 0.00000000 0.00000000
|
|
|
|
Total force = 0.000023 Total SCF correction = 0.000054
|
|
SCF correction compared to forces is large: reduce conv_thr to get better values
|
|
|
|
bfgs converged in 5 scf cycles and 3 bfgs steps
|
|
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr)
|
|
|
|
End of BFGS Geometry Optimization
|
|
|
|
Final energy = -43.1097679883 Ry
|
|
Begin final coordinates
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
C 2.140043041 0.000000000 0.000000000
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
End final coordinates
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
init_run : 1.02s CPU 1.03s WALL ( 1 calls)
|
|
electrons : 4.23s CPU 4.26s WALL ( 5 calls)
|
|
update_pot : 0.37s CPU 0.38s WALL ( 4 calls)
|
|
forces : 0.44s CPU 0.44s WALL ( 5 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
potinit : 0.06s CPU 0.06s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.90s CPU 0.90s WALL ( 31 calls)
|
|
sum_band : 1.51s CPU 1.53s WALL ( 31 calls)
|
|
v_of_rho : 0.57s CPU 0.57s WALL ( 35 calls)
|
|
newd : 1.01s CPU 1.02s WALL ( 35 calls)
|
|
mix_rho : 0.24s CPU 0.24s WALL ( 31 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.05s CPU 0.04s WALL ( 63 calls)
|
|
regterg : 0.86s CPU 0.86s WALL ( 31 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 31 calls)
|
|
addusdens : 1.00s CPU 1.00s WALL ( 31 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.74s CPU 0.75s WALL ( 116 calls)
|
|
s_psi : 0.04s CPU 0.02s WALL ( 116 calls)
|
|
g_psi : 0.00s CPU 0.01s WALL ( 84 calls)
|
|
rdiaghg : 0.00s CPU 0.01s WALL ( 110 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.74s CPU 0.75s WALL ( 116 calls)
|
|
h_psi:calbec : 0.02s CPU 0.04s WALL ( 116 calls)
|
|
vloc_psi : 0.71s CPU 0.69s WALL ( 116 calls)
|
|
add_vuspsi : 0.00s CPU 0.02s WALL ( 116 calls)
|
|
|
|
General routines
|
|
calbec : 0.04s CPU 0.06s WALL ( 167 calls)
|
|
fft : 0.92s CPU 0.95s WALL ( 313 calls)
|
|
ffts : 0.13s CPU 0.13s WALL ( 66 calls)
|
|
fftw : 0.73s CPU 0.71s WALL ( 679 calls)
|
|
interpolate : 0.39s CPU 0.38s WALL ( 66 calls)
|
|
|
|
|
|
PWSCF : 6.69s CPU 6.73s WALL
|
|
|
|
|
|
This run was terminated on: 10:15:21 12Jul2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|