mirror of https://gitlab.com/QEF/q-e.git
1031 lines
35 KiB
Plaintext
1031 lines
35 KiB
Plaintext
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Program PWSCF v.6.2 (svn rev. 14022:14024M) starts on 5Dec2017 at 22:56:49
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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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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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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) = 3
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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 3809 3809 949 177509 177509 22119
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bravais-lattice index = 1
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lattice parameter (alat) = 20.0000 a.u.
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unit-cell volume = 8000.0000 (a.u.)^3
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number of atoms/cell = 3
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number of atomic types = 2
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number of electrons = 8.00
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 120.0000 Ry
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convergence threshold = 1.0E-07
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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 PW PBX PBC ( 1 4 3 4 0 0)
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nstep = 50
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Assuming isolated system, Martyna-Tuckerman method
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celldm(1)= 20.000000 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/pseudo/O.pbe-kjpaw.UPF
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MD5 check sum: 90f4868982d1b5f8aada8373f3a0510a
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Pseudo is Projector augmented-wave + core cor, Zval = 6.0
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Generated using "atomic" code by A. Dal Corso (espresso distribution)
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Shape of augmentation charge: BESSEL
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Using radial grid of 1095 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 H read from file:
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/home/giannozz/trunk/espresso/pseudo/H.pbe-kjpaw.UPF
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MD5 check sum: b6732a8c2b51919c45a22ac3ed50cb01
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Pseudo is Projector augmented-wave, Zval = 1.0
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Generated using "atomic" code by A. Dal Corso (espresso distribution)
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Shape of augmentation charge: PSQ
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Using radial grid of 929 points, 2 beta functions with:
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l(1) = 0
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l(2) = 0
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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O 6.00 1.00000 O ( 1.00)
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H 1.00 1.00000 H ( 1.00)
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4 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 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 H tau( 2) = ( 0.0500000 0.0500000 0.0500000 )
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3 H tau( 3) = ( -0.0500000 -0.0500000 0.0500000 )
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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: 88755 G-vectors FFT dimensions: ( 72, 72, 72)
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Estimated max dynamical RAM per process > 138.62 MB
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.007494
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starting charge 7.99999, renormalised to 8.00000
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negative rho (up, down): 7.494E-03 0.000E+00
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Starting wfc are 6 randomized atomic wfcs + 2 random wfc
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total cpu time spent up to now is 3.2 secs
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 8.0
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negative rho (up, down): 1.399E-02 0.000E+00
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total cpu time spent up to now is 5.3 secs
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total energy = -43.77210425 Ry
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Harris-Foulkes estimate = -44.16152302 Ry
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estimated scf accuracy < 0.49916281 Ry
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iteration # 2 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.24E-03, avg # of iterations = 2.0
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negative rho (up, down): 1.531E-02 0.000E+00
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total cpu time spent up to now is 7.2 secs
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total energy = -43.87896162 Ry
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Harris-Foulkes estimate = -44.12450584 Ry
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estimated scf accuracy < 0.47814995 Ry
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iteration # 3 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.98E-03, avg # of iterations = 2.0
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negative rho (up, down): 1.933E-02 0.000E+00
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total cpu time spent up to now is 9.1 secs
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total energy = -43.98641818 Ry
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Harris-Foulkes estimate = -43.98940013 Ry
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estimated scf accuracy < 0.00620609 Ry
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iteration # 4 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.76E-05, avg # of iterations = 8.0
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negative rho (up, down): 1.863E-02 0.000E+00
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total cpu time spent up to now is 11.3 secs
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total energy = -43.98858352 Ry
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Harris-Foulkes estimate = -43.98887698 Ry
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estimated scf accuracy < 0.00077240 Ry
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iteration # 5 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.65E-06, avg # of iterations = 12.0
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negative rho (up, down): 1.849E-02 0.000E+00
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total cpu time spent up to now is 13.4 secs
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total energy = -43.98859774 Ry
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Harris-Foulkes estimate = -43.98863019 Ry
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estimated scf accuracy < 0.00008251 Ry
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iteration # 6 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.03E-06, avg # of iterations = 2.0
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negative rho (up, down): 1.853E-02 0.000E+00
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total cpu time spent up to now is 15.3 secs
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total energy = -43.98860742 Ry
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Harris-Foulkes estimate = -43.98860807 Ry
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estimated scf accuracy < 0.00000173 Ry
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iteration # 7 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.16E-08, avg # of iterations = 2.0
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negative rho (up, down): 1.854E-02 0.000E+00
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total cpu time spent up to now is 17.2 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 11060 PWs) bands (ev):
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-25.8220 -13.8716 -9.1107 -7.3302 -1.1160 0.0198 0.3099 0.5572
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highest occupied, lowest unoccupied level (ev): -7.3302 -1.1160
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! total energy = -43.98860791 Ry
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Harris-Foulkes estimate = -43.98860792 Ry
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estimated scf accuracy < 0.00000004 Ry
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total all-electron energy = -152.749354 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -83.29265033 Ry
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hartree contribution = 43.16912732 Ry
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xc contribution = -8.51436707 Ry
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ewald contribution = 14.56351319 Ry
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one-center paw contrib. = -9.91423102 Ry
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convergence has been achieved in 7 iterations
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negative rho (up, down): 1.854E-02 0.000E+00
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00000000 0.00000000 -0.15923758
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atom 2 type 2 force = 0.07237456 0.07237456 0.07961879
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atom 3 type 2 force = -0.07237456 -0.07237456 0.07961879
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Total force = 0.183387 Total SCF correction = 0.000076
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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 = -43.9886079098 Ry
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new trust radius = 0.1296738389 bohr
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new conv_thr = 0.0000001000 Ry
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ATOMIC_POSITIONS (bohr)
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O 0.000000000 0.000000000 0.000000000 0 0 0
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H 1.072374557 1.072374557 1.079618788
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H -1.072374557 -1.072374557 1.079618788
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Writing output data file H2O.save
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Check: negative starting charge= -0.007494
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NEW-OLD atomic charge density approx. for the potential
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Check: negative starting charge= -0.007555
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negative rho (up, down): 1.670E-02 0.000E+00
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total cpu time spent up to now is 20.7 secs
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 8.0
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negative rho (up, down): 1.603E-02 0.000E+00
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total cpu time spent up to now is 23.3 secs
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total energy = -43.99531757 Ry
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Harris-Foulkes estimate = -44.00410127 Ry
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estimated scf accuracy < 0.01190962 Ry
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iteration # 2 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.49E-04, avg # of iterations = 2.0
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negative rho (up, down): 1.601E-02 0.000E+00
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total cpu time spent up to now is 25.2 secs
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total energy = -43.99794113 Ry
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Harris-Foulkes estimate = -44.00478380 Ry
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estimated scf accuracy < 0.01373419 Ry
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iteration # 3 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.49E-04, avg # of iterations = 2.0
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negative rho (up, down): 1.618E-02 0.000E+00
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total cpu time spent up to now is 27.1 secs
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total energy = -44.00077161 Ry
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Harris-Foulkes estimate = -44.00077214 Ry
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estimated scf accuracy < 0.00005010 Ry
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iteration # 4 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.26E-07, avg # of iterations = 3.0
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negative rho (up, down): 1.620E-02 0.000E+00
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total cpu time spent up to now is 29.1 secs
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total energy = -44.00079993 Ry
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Harris-Foulkes estimate = -44.00080046 Ry
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estimated scf accuracy < 0.00000327 Ry
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iteration # 5 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.09E-08, avg # of iterations = 1.0
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negative rho (up, down): 1.621E-02 0.000E+00
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total cpu time spent up to now is 30.9 secs
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total energy = -44.00080013 Ry
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Harris-Foulkes estimate = -44.00080013 Ry
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estimated scf accuracy < 0.00000030 Ry
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iteration # 6 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.80E-09, avg # of iterations = 2.0
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negative rho (up, down): 1.620E-02 0.000E+00
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total cpu time spent up to now is 32.9 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 11060 PWs) bands (ev):
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-25.0345 -13.1755 -9.0217 -7.1728 -1.2268 -0.0505 0.2553 0.5804
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highest occupied, lowest unoccupied level (ev): -7.1728 -1.2268
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! total energy = -44.00080020 Ry
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Harris-Foulkes estimate = -44.00080023 Ry
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estimated scf accuracy < 0.00000003 Ry
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total all-electron energy = -152.761546 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -81.64403760 Ry
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hartree contribution = 42.39833663 Ry
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xc contribution = -8.38504120 Ry
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ewald contribution = 13.55152631 Ry
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one-center paw contrib. = -9.92158433 Ry
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convergence has been achieved in 6 iterations
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negative rho (up, down): 1.620E-02 0.000E+00
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00000000 0.00000000 0.00536091
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atom 2 type 2 force = -0.01913975 -0.01913975 -0.00268045
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atom 3 type 2 force = 0.01913975 0.01913975 -0.00268045
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Total force = 0.038467 Total SCF correction = 0.000063
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number of scf cycles = 2
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number of bfgs steps = 1
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energy old = -43.9886079098 Ry
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energy new = -44.0008002011 Ry
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CASE: energy _new < energy _old
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new trust radius = 0.0221197807 bohr
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new conv_thr = 0.0000000191 Ry
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ATOMIC_POSITIONS (bohr)
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O 0.000000000 0.000000000 0.000000000 0 0 0
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H 1.056772360 1.056772360 1.078060720
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H -1.056772360 -1.056772360 1.078060720
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Writing output data file H2O.save
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Check: negative starting charge= -0.007555
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NEW-OLD atomic charge density approx. for the potential
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Check: negative starting charge= -0.007553
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negative rho (up, down): 1.631E-02 0.000E+00
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total cpu time spent up to now is 36.3 secs
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 3.0
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negative rho (up, down): 1.650E-02 0.000E+00
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total cpu time spent up to now is 38.5 secs
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total energy = -44.00154825 Ry
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Harris-Foulkes estimate = -44.00166551 Ry
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estimated scf accuracy < 0.00017805 Ry
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iteration # 2 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.23E-06, avg # of iterations = 3.0
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negative rho (up, down): 1.653E-02 0.000E+00
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total cpu time spent up to now is 40.5 secs
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total energy = -44.00158248 Ry
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Harris-Foulkes estimate = -44.00166985 Ry
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estimated scf accuracy < 0.00016913 Ry
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iteration # 3 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.11E-06, avg # of iterations = 2.0
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negative rho (up, down): 1.657E-02 0.000E+00
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total cpu time spent up to now is 42.4 secs
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total energy = -44.00162077 Ry
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Harris-Foulkes estimate = -44.00162104 Ry
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estimated scf accuracy < 0.00000187 Ry
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iteration # 4 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.34E-08, avg # of iterations = 2.0
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negative rho (up, down): 1.658E-02 0.000E+00
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total cpu time spent up to now is 44.4 secs
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total energy = -44.00162135 Ry
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Harris-Foulkes estimate = -44.00162137 Ry
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estimated scf accuracy < 0.00000004 Ry
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iteration # 5 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.52E-10, avg # of iterations = 2.0
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negative rho (up, down): 1.658E-02 0.000E+00
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total cpu time spent up to now is 46.3 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 11060 PWs) bands (ev):
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-25.1550 -13.2375 -9.0703 -7.1978 -1.2082 -0.0410 0.2662 0.5762
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highest occupied, lowest unoccupied level (ev): -7.1978 -1.2082
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! total energy = -44.00162136 Ry
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Harris-Foulkes estimate = -44.00162136 Ry
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estimated scf accuracy < 2.6E-09 Ry
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total all-electron energy = -152.762368 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -81.87705338 Ry
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hartree contribution = 42.50621768 Ry
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xc contribution = -8.40296668 Ry
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ewald contribution = 13.69308817 Ry
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one-center paw contrib. = -9.92090716 Ry
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convergence has been achieved in 5 iterations
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negative rho (up, down): 1.658E-02 0.000E+00
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00000000 0.00000000 -0.01127578
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atom 2 type 2 force = -0.00721148 -0.00721148 0.00563789
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atom 3 type 2 force = 0.00721148 0.00721148 0.00563789
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Total force = 0.016480 Total SCF correction = 0.000011
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number of scf cycles = 3
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number of bfgs steps = 2
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energy old = -44.0008002011 Ry
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energy new = -44.0016213615 Ry
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CASE: energy _new < energy _old
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new trust radius = 0.0199846364 bohr
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new conv_thr = 0.0000000072 Ry
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|
ATOMIC_POSITIONS (bohr)
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.044368985 1.044368985 1.087636641
|
|
H -1.044368985 -1.044368985 1.087636641
|
|
|
|
|
|
|
|
Writing output data file H2O.save
|
|
Check: negative starting charge= -0.007553
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.007534
|
|
|
|
negative rho (up, down): 1.661E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 49.8 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 1.669E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 52.0 secs
|
|
|
|
total energy = -44.00192826 Ry
|
|
Harris-Foulkes estimate = -44.00194212 Ry
|
|
estimated scf accuracy < 0.00004065 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.08E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.671E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 53.9 secs
|
|
|
|
total energy = -44.00193340 Ry
|
|
Harris-Foulkes estimate = -44.00194583 Ry
|
|
estimated scf accuracy < 0.00002298 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.87E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.673E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 55.8 secs
|
|
|
|
total energy = -44.00193977 Ry
|
|
Harris-Foulkes estimate = -44.00194016 Ry
|
|
estimated scf accuracy < 0.00000178 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.23E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.673E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 57.7 secs
|
|
|
|
total energy = -44.00194012 Ry
|
|
Harris-Foulkes estimate = -44.00194011 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.56E-10, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 1.673E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 59.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 11060 PWs) bands (ev):
|
|
|
|
-25.2260 -13.2293 -9.1317 -7.2136 -1.2017 -0.0378 0.2727 0.5738
|
|
|
|
highest occupied, lowest unoccupied level (ev): -7.2136 -1.2017
|
|
|
|
! total energy = -44.00194012 Ry
|
|
Harris-Foulkes estimate = -44.00194012 Ry
|
|
estimated scf accuracy < 7.5E-10 Ry
|
|
|
|
total all-electron energy = -152.762686 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -81.98790607 Ry
|
|
hartree contribution = 42.55683091 Ry
|
|
xc contribution = -8.41148819 Ry
|
|
ewald contribution = 13.76163989 Ry
|
|
one-center paw contrib. = -9.92101666 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
negative rho (up, down): 1.673E-02 0.000E+00
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.01686315
|
|
atom 2 type 2 force = -0.00019980 -0.00019980 0.00843157
|
|
atom 3 type 2 force = 0.00019980 0.00019980 0.00843157
|
|
|
|
Total force = 0.011931 Total SCF correction = 0.000010
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 3
|
|
|
|
energy old = -44.0016213615 Ry
|
|
energy new = -44.0019401158 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0221519809 bohr
|
|
new conv_thr = 0.0000000032 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.034770562 1.034770562 1.105142378
|
|
H -1.034770562 -1.034770562 1.105142378
|
|
|
|
|
|
|
|
Writing output data file H2O.save
|
|
Check: negative starting charge= -0.007534
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.007508
|
|
|
|
negative rho (up, down): 1.670E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 63.2 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 1.670E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 65.4 secs
|
|
|
|
total energy = -44.00215461 Ry
|
|
Harris-Foulkes estimate = -44.00214888 Ry
|
|
estimated scf accuracy < 0.00001669 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.09E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.671E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 67.3 secs
|
|
|
|
total energy = -44.00215621 Ry
|
|
Harris-Foulkes estimate = -44.00215627 Ry
|
|
estimated scf accuracy < 0.00000279 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.49E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.671E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 69.2 secs
|
|
|
|
total energy = -44.00215661 Ry
|
|
Harris-Foulkes estimate = -44.00215719 Ry
|
|
estimated scf accuracy < 0.00000128 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.60E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.671E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 71.1 secs
|
|
|
|
total energy = -44.00215691 Ry
|
|
Harris-Foulkes estimate = -44.00215692 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.46E-10, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.671E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 73.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 11060 PWs) bands (ev):
|
|
|
|
-25.2547 -13.1673 -9.1996 -7.2212 -1.2040 -0.0402 0.2752 0.5730
|
|
|
|
highest occupied, lowest unoccupied level (ev): -7.2212 -1.2040
|
|
|
|
! total energy = -44.00215691 Ry
|
|
Harris-Foulkes estimate = -44.00215691 Ry
|
|
estimated scf accuracy < 3.2E-10 Ry
|
|
|
|
total all-electron energy = -152.762903 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -82.00006130 Ry
|
|
hartree contribution = 42.56101226 Ry
|
|
xc contribution = -8.41229739 Ry
|
|
ewald contribution = 13.77089011 Ry
|
|
one-center paw contrib. = -9.92170059 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
negative rho (up, down): 1.671E-02 0.000E+00
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.01298608
|
|
atom 2 type 2 force = 0.00249938 0.00249938 0.00649304
|
|
atom 3 type 2 force = -0.00249938 -0.00249938 0.00649304
|
|
|
|
Total force = 0.010455 Total SCF correction = 0.000001
|
|
|
|
number of scf cycles = 5
|
|
number of bfgs steps = 4
|
|
|
|
energy old = -44.0019401158 Ry
|
|
energy new = -44.0021569137 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0201748602 bohr
|
|
new conv_thr = 0.0000000022 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.029292134 1.029292134 1.123770277
|
|
H -1.029292134 -1.029292134 1.123770277
|
|
|
|
|
|
|
|
Writing output data file H2O.save
|
|
Check: negative starting charge= -0.007508
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.007488
|
|
|
|
negative rho (up, down): 1.666E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 76.4 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 1.661E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 78.6 secs
|
|
|
|
total energy = -44.00224986 Ry
|
|
Harris-Foulkes estimate = -44.00226449 Ry
|
|
estimated scf accuracy < 0.00003577 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.47E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.660E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 80.5 secs
|
|
|
|
total energy = -44.00225547 Ry
|
|
Harris-Foulkes estimate = -44.00227067 Ry
|
|
estimated scf accuracy < 0.00003080 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.85E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.659E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 82.4 secs
|
|
|
|
total energy = -44.00226279 Ry
|
|
Harris-Foulkes estimate = -44.00226265 Ry
|
|
estimated scf accuracy < 0.00000083 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.04E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.659E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 84.3 secs
|
|
|
|
total energy = -44.00226295 Ry
|
|
Harris-Foulkes estimate = -44.00226295 Ry
|
|
estimated scf accuracy < 8.8E-09 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.10E-10, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.659E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 86.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 11060 PWs) bands (ev):
|
|
|
|
-25.2477 -13.0851 -9.2557 -7.2216 -1.2118 -0.0451 0.2751 0.5731
|
|
|
|
highest occupied, lowest unoccupied level (ev): -7.2216 -1.2118
|
|
|
|
! total energy = -44.00226295 Ry
|
|
Harris-Foulkes estimate = -44.00226295 Ry
|
|
estimated scf accuracy < 1.6E-09 Ry
|
|
|
|
total all-electron energy = -152.763009 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -81.94247561 Ry
|
|
hartree contribution = 42.53256945 Ry
|
|
xc contribution = -8.40765460 Ry
|
|
ewald contribution = 13.73789556 Ry
|
|
one-center paw contrib. = -9.92259776 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
negative rho (up, down): 1.659E-02 0.000E+00
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00339637
|
|
atom 2 type 2 force = 0.00165081 0.00165081 0.00169818
|
|
atom 3 type 2 force = -0.00165081 -0.00165081 0.00169818
|
|
|
|
Total force = 0.004083 Total SCF correction = 0.000001
|
|
|
|
number of scf cycles = 6
|
|
number of bfgs steps = 5
|
|
|
|
energy old = -44.0021569137 Ry
|
|
energy new = -44.0022629468 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0027714268 bohr
|
|
new conv_thr = 0.0000000011 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.030045610 1.030045610 1.126328666
|
|
H -1.030045610 -1.030045610 1.126328666
|
|
|
|
|
|
|
|
Writing output data file H2O.save
|
|
Check: negative starting charge= -0.007488
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.007490
|
|
|
|
negative rho (up, down): 1.658E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 89.6 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 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 = 4.10E-08, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 1.656E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 92.1 secs
|
|
|
|
total energy = -44.00226923 Ry
|
|
Harris-Foulkes estimate = -44.00227195 Ry
|
|
estimated scf accuracy < 0.00000354 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.43E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.656E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 94.0 secs
|
|
|
|
total energy = -44.00226996 Ry
|
|
Harris-Foulkes estimate = -44.00227181 Ry
|
|
estimated scf accuracy < 0.00000365 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.43E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.655E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 95.9 secs
|
|
|
|
total energy = -44.00227075 Ry
|
|
Harris-Foulkes estimate = -44.00227076 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.16E-10, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.655E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 97.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 11060 PWs) bands (ev):
|
|
|
|
-25.2350 -13.0692 -9.2580 -7.2192 -1.2143 -0.0465 0.2740 0.5734
|
|
|
|
highest occupied, lowest unoccupied level (ev): -7.2192 -1.2143
|
|
|
|
! total energy = -44.00227076 Ry
|
|
Harris-Foulkes estimate = -44.00227076 Ry
|
|
estimated scf accuracy < 6.7E-10 Ry
|
|
|
|
total all-electron energy = -152.763017 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -81.91317775 Ry
|
|
hartree contribution = 42.51871341 Ry
|
|
xc contribution = -8.40536311 Ry
|
|
ewald contribution = 13.72033028 Ry
|
|
one-center paw contrib. = -9.92277359 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
negative rho (up, down): 1.655E-02 0.000E+00
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00045176
|
|
atom 2 type 2 force = 0.00039096 0.00039096 0.00022588
|
|
atom 3 type 2 force = -0.00039096 -0.00039096 0.00022588
|
|
|
|
Total force = 0.000845 Total SCF correction = 0.000002
|
|
|
|
bfgs converged in 7 scf cycles and 6 bfgs steps
|
|
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr)
|
|
|
|
End of BFGS Geometry Optimization
|
|
|
|
Final energy = -44.0022707570 Ry
|
|
Begin final coordinates
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.030045610 1.030045610 1.126328666
|
|
H -1.030045610 -1.030045610 1.126328666
|
|
End final coordinates
|
|
|
|
|
|
|
|
Writing output data file H2O.save
|
|
|
|
init_run : 2.58s CPU 2.63s WALL ( 1 calls)
|
|
electrons : 72.64s CPU 73.69s WALL ( 7 calls)
|
|
update_pot : 9.76s CPU 9.77s WALL ( 6 calls)
|
|
forces : 10.40s CPU 10.50s WALL ( 7 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.08s CPU 0.09s WALL ( 1 calls)
|
|
potinit : 1.41s CPU 1.43s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 9.38s CPU 9.45s WALL ( 38 calls)
|
|
sum_band : 6.05s CPU 6.56s WALL ( 38 calls)
|
|
v_of_rho : 51.42s CPU 51.46s WALL ( 44 calls)
|
|
newd : 2.96s CPU 3.42s WALL ( 44 calls)
|
|
PAW_pot : 12.22s CPU 12.21s WALL ( 50 calls)
|
|
mix_rho : 0.76s CPU 0.78s WALL ( 38 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.29s CPU 0.31s WALL ( 83 calls)
|
|
regterg : 9.18s CPU 9.21s WALL ( 38 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 44 calls)
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addusdens : 3.55s CPU 4.04s WALL ( 38 calls)
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Called by *egterg:
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h_psi : 8.48s CPU 8.50s WALL ( 148 calls)
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s_psi : 0.06s CPU 0.08s WALL ( 148 calls)
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g_psi : 0.09s CPU 0.06s WALL ( 109 calls)
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rdiaghg : 0.03s CPU 0.03s WALL ( 140 calls)
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Called by h_psi:
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h_psi:pot : 8.42s CPU 8.45s WALL ( 148 calls)
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h_psi:calbec : 0.14s CPU 0.12s WALL ( 148 calls)
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|
vloc_psi : 8.18s CPU 8.25s WALL ( 148 calls)
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add_vuspsi : 0.10s CPU 0.08s WALL ( 148 calls)
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General routines
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calbec : 0.18s CPU 0.17s WALL ( 220 calls)
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fft : 5.27s CPU 5.28s WALL ( 658 calls)
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fftw : 8.43s CPU 8.42s WALL ( 1044 calls)
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PWSCF : 1m38.02s CPU 1m39.34s WALL
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This run was terminated on: 22:58:29 5Dec2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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