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 4Dec2017 at 12:53:44
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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 2449 2449 609 91047 91047 11363
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bravais-lattice index = 1
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lattice parameter (alat) = 16.0000 a.u.
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unit-cell volume = 4096.0000 (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)= 16.000000 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) = ( 0.0625000 0.0625000 0.0625000 )
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3 H tau( 3) = ( -0.0625000 -0.0625000 0.0625000 )
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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: 45524 G-vectors FFT dimensions: ( 60, 60, 60)
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Estimated max dynamical RAM per process > 73.24 MB
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.004116
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starting charge 7.99999, renormalised to 8.00000
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negative rho (up, down): 4.116E-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 2.4 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): 8.815E-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 = -43.77554899 Ry
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Harris-Foulkes estimate = -44.16116459 Ry
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estimated scf accuracy < 0.49390841 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 = 6.17E-03, avg # of iterations = 2.0
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negative rho (up, down): 9.892E-03 0.000E+00
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total cpu time spent up to now is 4.8 secs
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total energy = -43.88342837 Ry
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Harris-Foulkes estimate = -44.12026094 Ry
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estimated scf accuracy < 0.45842464 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 = 5.73E-03, avg # of iterations = 2.0
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negative rho (up, down): 1.234E-02 0.000E+00
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total cpu time spent up to now is 5.9 secs
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total energy = -43.98669110 Ry
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Harris-Foulkes estimate = -43.98911595 Ry
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estimated scf accuracy < 0.00541393 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 = 6.77E-05, avg # of iterations = 15.0
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negative rho (up, down): 1.203E-02 0.000E+00
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total cpu time spent up to now is 7.3 secs
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total energy = -43.98878415 Ry
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Harris-Foulkes estimate = -43.98895337 Ry
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estimated scf accuracy < 0.00050598 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 = 6.32E-06, avg # of iterations = 3.0
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negative rho (up, down): 1.205E-02 0.000E+00
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total cpu time spent up to now is 8.4 secs
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total energy = -43.98878564 Ry
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Harris-Foulkes estimate = -43.98881122 Ry
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estimated scf accuracy < 0.00007766 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 = 9.71E-07, avg # of iterations = 2.0
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negative rho (up, down): 1.208E-02 0.000E+00
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total cpu time spent up to now is 9.6 secs
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total energy = -43.98879226 Ry
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Harris-Foulkes estimate = -43.98879247 Ry
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estimated scf accuracy < 0.00000177 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 = 2.22E-08, avg # of iterations = 3.0
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negative rho (up, down): 1.210E-02 0.000E+00
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total cpu time spent up to now is 10.7 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 5682 PWs) bands (ev):
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-25.8187 -13.8690 -9.1081 -7.3270 -1.2193 0.6252 0.7898 1.2101
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highest occupied, lowest unoccupied level (ev): -7.3270 -1.2193
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! total energy = -43.98879293 Ry
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Harris-Foulkes estimate = -43.98879294 Ry
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estimated scf accuracy < 0.00000006 Ry
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total all-electron energy = -152.749539 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -83.29426433 Ry
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hartree contribution = 43.17075207 Ry
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xc contribution = -8.51462383 Ry
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ewald contribution = 14.56351319 Ry
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one-center paw contrib. = -9.91417003 Ry
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convergence has been achieved in 7 iterations
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negative rho (up, down): 1.210E-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 -0.15903037
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atom 2 type 2 force = 0.07224542 0.07224542 0.07951518
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atom 3 type 2 force = -0.07224542 -0.07224542 0.07951518
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Total force = 0.183093 Total SCF correction = 0.000090
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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 = -43.9887929275 Ry
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new trust radius = 0.1294660759 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 1.072245417 1.072245417 1.079515183
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H -1.072245417 -1.072245417 1.079515183
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Writing output data file H2O.save
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Check: negative starting charge= -0.004116
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NEW-OLD atomic charge density approx. for the potential
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Check: negative starting charge= -0.004120
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negative rho (up, down): 1.064E-02 0.000E+00
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total cpu time spent up to now is 13.0 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 = 12.0
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negative rho (up, down): 1.022E-02 0.000E+00
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total cpu time spent up to now is 14.5 secs
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total energy = -43.99549700 Ry
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Harris-Foulkes estimate = -44.00422727 Ry
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estimated scf accuracy < 0.01184711 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 = 1.48E-04, avg # of iterations = 2.0
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negative rho (up, down): 1.025E-02 0.000E+00
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total cpu time spent up to now is 15.6 secs
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total energy = -43.99810828 Ry
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Harris-Foulkes estimate = -44.00488127 Ry
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estimated scf accuracy < 0.01355404 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 = 1.48E-04, avg # of iterations = 2.0
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negative rho (up, down): 1.046E-02 0.000E+00
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total cpu time spent up to now is 16.7 secs
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total energy = -44.00091480 Ry
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Harris-Foulkes estimate = -44.00091527 Ry
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estimated scf accuracy < 0.00004864 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 = 6.08E-07, avg # of iterations = 3.0
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negative rho (up, down): 1.045E-02 0.000E+00
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total cpu time spent up to now is 17.9 secs
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total energy = -44.00094545 Ry
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Harris-Foulkes estimate = -44.00094600 Ry
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estimated scf accuracy < 0.00000338 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 = 4.23E-08, avg # of iterations = 1.0
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negative rho (up, down): 1.045E-02 0.000E+00
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total cpu time spent up to now is 19.0 secs
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total energy = -44.00094564 Ry
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Harris-Foulkes estimate = -44.00094568 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 = 3.79E-09, avg # of iterations = 2.0
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negative rho (up, down): 1.045E-02 0.000E+00
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total cpu time spent up to now is 20.1 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 5682 PWs) bands (ev):
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-25.0327 -13.1744 -9.0195 -7.1701 -1.3298 0.5125 0.6719 1.2021
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highest occupied, lowest unoccupied level (ev): -7.1701 -1.3298
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! total energy = -44.00094571 Ry
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Harris-Foulkes estimate = -44.00094576 Ry
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estimated scf accuracy < 0.00000006 Ry
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total all-electron energy = -152.761692 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -81.64862797 Ry
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hartree contribution = 42.40173867 Ry
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xc contribution = -8.38559661 Ry
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ewald contribution = 13.55305236 Ry
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one-center paw contrib. = -9.92151215 Ry
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convergence has been achieved in 6 iterations
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negative rho (up, down): 1.045E-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 0.00536513
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atom 2 type 2 force = -0.01913609 -0.01913609 -0.00268256
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atom 3 type 2 force = 0.01913609 0.01913609 -0.00268256
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Total force = 0.038460 Total SCF correction = 0.000092
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number of scf cycles = 2
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number of bfgs steps = 1
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energy old = -43.9887929275 Ry
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energy new = -44.0009457051 Ry
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CASE: energy _new < energy _old
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new trust radius = 0.0221097862 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 1.056650314 1.056650314 1.077956918
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H -1.056650314 -1.056650314 1.077956918
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Writing output data file H2O.save
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Check: negative starting charge= -0.004120
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NEW-OLD atomic charge density approx. for the potential
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Check: negative starting charge= -0.004119
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negative rho (up, down): 1.056E-02 0.000E+00
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total cpu time spent up to now is 22.4 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 = 4.0
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negative rho (up, down): 1.067E-02 0.000E+00
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total cpu time spent up to now is 23.7 secs
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total energy = -44.00169537 Ry
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Harris-Foulkes estimate = -44.00180897 Ry
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estimated scf accuracy < 0.00017386 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 = 2.17E-06, avg # of iterations = 3.0
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negative rho (up, down): 1.069E-02 0.000E+00
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total cpu time spent up to now is 24.8 secs
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total energy = -44.00172855 Ry
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Harris-Foulkes estimate = -44.00181285 Ry
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estimated scf accuracy < 0.00016276 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 = 2.03E-06, avg # of iterations = 2.0
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negative rho (up, down): 1.070E-02 0.000E+00
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total cpu time spent up to now is 25.9 secs
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total energy = -44.00176559 Ry
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Harris-Foulkes estimate = -44.00176582 Ry
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estimated scf accuracy < 0.00000181 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 = 2.27E-08, avg # of iterations = 2.0
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negative rho (up, down): 1.071E-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 = -44.00176625 Ry
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Harris-Foulkes estimate = -44.00176624 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 = 5.55E-10, avg # of iterations = 2.0
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negative rho (up, down): 1.071E-02 0.000E+00
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total cpu time spent up to now is 28.2 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 5682 PWs) bands (ev):
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-25.1530 -13.2363 -9.0679 -7.1949 -1.3114 0.5297 0.6939 1.2041
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highest occupied, lowest unoccupied level (ev): -7.1949 -1.3114
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! total energy = -44.00176626 Ry
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Harris-Foulkes estimate = -44.00176626 Ry
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estimated scf accuracy < 2.8E-09 Ry
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total all-electron energy = -152.762512 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -81.88132232 Ry
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hartree contribution = 42.50926427 Ry
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xc contribution = -8.40345668 Ry
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ewald contribution = 13.69458415 Ry
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one-center paw contrib. = -9.92083567 Ry
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convergence has been achieved in 5 iterations
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negative rho (up, down): 1.071E-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 -0.01126270
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atom 2 type 2 force = -0.00720401 -0.00720401 0.00563135
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atom 3 type 2 force = 0.00720401 0.00720401 0.00563135
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Total force = 0.016463 Total SCF correction = 0.000017
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number of scf cycles = 3
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number of bfgs steps = 2
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energy old = -44.0009457051 Ry
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energy new = -44.0017662621 Ry
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CASE: energy _new < energy _old
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new trust radius = 0.0199480760 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 1.044271116 1.044271116 1.087519168
|
|
H -1.044271116 -1.044271116 1.087519168
|
|
|
|
|
|
|
|
Writing output data file H2O.save
|
|
Check: negative starting charge= -0.004119
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.004108
|
|
|
|
negative rho (up, down): 1.076E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 30.4 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): 1.080E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 31.7 secs
|
|
|
|
total energy = -44.00207403 Ry
|
|
Harris-Foulkes estimate = -44.00208698 Ry
|
|
estimated scf accuracy < 0.00003945 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.93E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.081E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 32.8 secs
|
|
|
|
total energy = -44.00207893 Ry
|
|
Harris-Foulkes estimate = -44.00209031 Ry
|
|
estimated scf accuracy < 0.00002082 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.60E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.081E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 34.0 secs
|
|
|
|
total energy = -44.00208476 Ry
|
|
Harris-Foulkes estimate = -44.00208523 Ry
|
|
estimated scf accuracy < 0.00000179 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.24E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.082E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 35.1 secs
|
|
|
|
total energy = -44.00208511 Ry
|
|
Harris-Foulkes estimate = -44.00208511 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.32E-10, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 1.082E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 36.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5682 PWs) bands (ev):
|
|
|
|
-25.2237 -13.2279 -9.1290 -7.2104 -1.3041 0.5349 0.7062 1.2075
|
|
|
|
highest occupied, lowest unoccupied level (ev): -7.2104 -1.3041
|
|
|
|
! total energy = -44.00208512 Ry
|
|
Harris-Foulkes estimate = -44.00208512 Ry
|
|
estimated scf accuracy < 9.7E-10 Ry
|
|
|
|
total all-electron energy = -152.762831 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -81.99185577 Ry
|
|
hartree contribution = 42.55966264 Ry
|
|
xc contribution = -8.41194065 Ry
|
|
ewald contribution = 13.76299542 Ry
|
|
one-center paw contrib. = -9.92094676 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
negative rho (up, down): 1.082E-02 0.000E+00
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.01686693
|
|
atom 2 type 2 force = -0.00021309 -0.00021309 0.00843347
|
|
atom 3 type 2 force = 0.00021309 0.00021309 0.00843347
|
|
|
|
Total force = 0.011934 Total SCF correction = 0.000012
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 3
|
|
|
|
energy old = -44.0017662621 Ry
|
|
energy new = -44.0020851201 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0222801337 bohr
|
|
new conv_thr = 0.0000000032 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.034601017 1.034601017 1.105108448
|
|
H -1.034601017 -1.034601017 1.105108448
|
|
|
|
|
|
|
|
Writing output data file H2O.save
|
|
Check: negative starting charge= -0.004108
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.004090
|
|
|
|
negative rho (up, down): 1.081E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 38.5 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): 1.078E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 39.7 secs
|
|
|
|
total energy = -44.00229812 Ry
|
|
Harris-Foulkes estimate = -44.00229139 Ry
|
|
estimated scf accuracy < 0.00001542 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.93E-07, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 1.080E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 40.9 secs
|
|
|
|
total energy = -44.00230456 Ry
|
|
Harris-Foulkes estimate = -44.00230363 Ry
|
|
estimated scf accuracy < 0.00000170 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.12E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.080E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 42.0 secs
|
|
|
|
total energy = -44.00230468 Ry
|
|
Harris-Foulkes estimate = -44.00230468 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.57E-10, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.080E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 43.1 secs
|
|
|
|
total energy = -44.00230469 Ry
|
|
Harris-Foulkes estimate = -44.00230470 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.29E-10, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.080E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 44.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5682 PWs) bands (ev):
|
|
|
|
-25.2526 -13.1657 -9.1973 -7.2180 -1.3056 0.5319 0.7106 1.2108
|
|
|
|
highest occupied, lowest unoccupied level (ev): -7.2180 -1.3056
|
|
|
|
! total energy = -44.00230469 Ry
|
|
Harris-Foulkes estimate = -44.00230470 Ry
|
|
estimated scf accuracy < 1.7E-09 Ry
|
|
|
|
total all-electron energy = -152.763051 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -82.00424879 Ry
|
|
hartree contribution = 42.56380724 Ry
|
|
xc contribution = -8.41274365 Ry
|
|
ewald contribution = 13.77251373 Ry
|
|
one-center paw contrib. = -9.92163322 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
negative rho (up, down): 1.080E-02 0.000E+00
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.01299947
|
|
atom 2 type 2 force = 0.00250600 0.00250600 0.00649973
|
|
atom 3 type 2 force = -0.00250600 -0.00250600 0.00649973
|
|
|
|
Total force = 0.010470 Total SCF correction = 0.000018
|
|
|
|
number of scf cycles = 5
|
|
number of bfgs steps = 4
|
|
|
|
energy old = -44.0020851201 Ry
|
|
energy new = -44.0023046942 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0201686552 bohr
|
|
new conv_thr = 0.0000000022 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.029109110 1.029109110 1.123721683
|
|
H -1.029109110 -1.029109110 1.123721683
|
|
|
|
|
|
|
|
Writing output data file H2O.save
|
|
Check: negative starting charge= -0.004090
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.004077
|
|
|
|
negative rho (up, down): 1.076E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 46.5 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): 1.073E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 47.8 secs
|
|
|
|
total energy = -44.00240119 Ry
|
|
Harris-Foulkes estimate = -44.00241439 Ry
|
|
estimated scf accuracy < 0.00003405 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.26E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.072E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 48.9 secs
|
|
|
|
total energy = -44.00240643 Ry
|
|
Harris-Foulkes estimate = -44.00242004 Ry
|
|
estimated scf accuracy < 0.00002738 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.42E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.072E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 50.1 secs
|
|
|
|
total energy = -44.00241311 Ry
|
|
Harris-Foulkes estimate = -44.00241297 Ry
|
|
estimated scf accuracy < 0.00000085 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.06E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.072E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 51.2 secs
|
|
|
|
total energy = -44.00241328 Ry
|
|
Harris-Foulkes estimate = -44.00241328 Ry
|
|
estimated scf accuracy < 7.8E-09 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.70E-11, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.072E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 52.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5682 PWs) bands (ev):
|
|
|
|
-25.2459 -13.0835 -9.2535 -7.2185 -1.3129 0.5234 0.7081 1.2133
|
|
|
|
highest occupied, lowest unoccupied level (ev): -7.2185 -1.3129
|
|
|
|
! total energy = -44.00241328 Ry
|
|
Harris-Foulkes estimate = -44.00241328 Ry
|
|
estimated scf accuracy < 1.3E-09 Ry
|
|
|
|
total all-electron energy = -152.763159 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -81.94712141 Ry
|
|
hartree contribution = 42.53571925 Ry
|
|
xc contribution = -8.40816547 Ry
|
|
ewald contribution = 13.73968272 Ry
|
|
one-center paw contrib. = -9.92252837 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
negative rho (up, down): 1.072E-02 0.000E+00
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00343042
|
|
atom 2 type 2 force = 0.00164102 0.00164102 0.00171521
|
|
atom 3 type 2 force = -0.00164102 -0.00164102 0.00171521
|
|
|
|
Total force = 0.004081 Total SCF correction = 0.000002
|
|
|
|
number of scf cycles = 6
|
|
number of bfgs steps = 5
|
|
|
|
energy old = -44.0023046942 Ry
|
|
energy new = -44.0024132761 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0028320262 bohr
|
|
new conv_thr = 0.0000000011 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.029815514 1.029815514 1.126371656
|
|
H -1.029815514 -1.029815514 1.126371656
|
|
|
|
|
|
|
|
Writing output data file H2O.save
|
|
Check: negative starting charge= -0.004077
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.004078
|
|
|
|
negative rho (up, down): 1.071E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 54.6 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 = 4.01E-08, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 1.069E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 56.0 secs
|
|
|
|
total energy = -44.00241986 Ry
|
|
Harris-Foulkes estimate = -44.00242254 Ry
|
|
estimated scf accuracy < 0.00000349 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.36E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.069E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 57.1 secs
|
|
|
|
total energy = -44.00242057 Ry
|
|
Harris-Foulkes estimate = -44.00242234 Ry
|
|
estimated scf accuracy < 0.00000345 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.31E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.069E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 58.2 secs
|
|
|
|
total energy = -44.00242134 Ry
|
|
Harris-Foulkes estimate = -44.00242134 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.35E-10, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.069E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 59.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 5682 PWs) bands (ev):
|
|
|
|
-25.2333 -13.0674 -9.2562 -7.2162 -1.3154 0.5208 0.7056 1.2132
|
|
|
|
highest occupied, lowest unoccupied level (ev): -7.2162 -1.3154
|
|
|
|
! total energy = -44.00242136 Ry
|
|
Harris-Foulkes estimate = -44.00242136 Ry
|
|
estimated scf accuracy < 5.8E-10 Ry
|
|
|
|
total all-electron energy = -152.763168 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -81.91782251 Ry
|
|
hartree contribution = 42.52186360 Ry
|
|
xc contribution = -8.40587450 Ry
|
|
ewald contribution = 13.72211981 Ry
|
|
one-center paw contrib. = -9.92270776 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
negative rho (up, down): 1.069E-02 0.000E+00
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00045058
|
|
atom 2 type 2 force = 0.00039030 0.00039030 0.00022529
|
|
atom 3 type 2 force = -0.00039030 -0.00039030 0.00022529
|
|
|
|
Total force = 0.000843 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 = -44.0024213561 Ry
|
|
Begin final coordinates
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.029815514 1.029815514 1.126371656
|
|
H -1.029815514 -1.029815514 1.126371656
|
|
End final coordinates
|
|
|
|
|
|
|
|
Writing output data file H2O.save
|
|
|
|
init_run : 1.79s CPU 1.82s WALL ( 1 calls)
|
|
electrons : 43.62s CPU 43.66s WALL ( 7 calls)
|
|
update_pot : 6.34s CPU 6.35s WALL ( 6 calls)
|
|
forces : 6.07s CPU 6.07s WALL ( 7 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
potinit : 0.96s CPU 0.97s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 4.00s CPU 4.00s WALL ( 38 calls)
|
|
sum_band : 2.83s CPU 2.82s WALL ( 38 calls)
|
|
v_of_rho : 30.18s CPU 30.20s WALL ( 44 calls)
|
|
newd : 1.46s CPU 1.48s WALL ( 44 calls)
|
|
PAW_pot : 12.14s CPU 12.14s WALL ( 50 calls)
|
|
mix_rho : 0.36s CPU 0.34s WALL ( 38 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.18s CPU 0.16s WALL ( 83 calls)
|
|
regterg : 3.88s CPU 3.88s WALL ( 38 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 44 calls)
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addusdens : 1.72s CPU 1.73s WALL ( 38 calls)
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Called by *egterg:
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h_psi : 3.50s CPU 3.52s WALL ( 153 calls)
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|
s_psi : 0.04s CPU 0.04s WALL ( 153 calls)
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|
g_psi : 0.03s CPU 0.03s WALL ( 114 calls)
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rdiaghg : 0.03s CPU 0.03s WALL ( 145 calls)
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Called by h_psi:
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h_psi:pot : 3.48s CPU 3.50s WALL ( 153 calls)
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h_psi:calbec : 0.06s CPU 0.07s WALL ( 153 calls)
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|
vloc_psi : 3.39s CPU 3.40s WALL ( 153 calls)
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add_vuspsi : 0.03s CPU 0.03s WALL ( 153 calls)
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General routines
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calbec : 0.08s CPU 0.10s WALL ( 225 calls)
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fft : 2.08s CPU 2.12s WALL ( 658 calls)
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fftw : 3.42s CPU 3.37s WALL ( 1050 calls)
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PWSCF : 1m 0.16s CPU 1m 0.24s WALL
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This run was terminated on: 12:54:44 4Dec2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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