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 23: 4: 6
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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 5497 5497 1369 307195 307195 38401
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bravais-lattice index = 1
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lattice parameter (alat) = 24.0000 a.u.
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unit-cell volume = 13824.0000 (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)= 24.000000 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) = ( 0.0416667 0.0416667 0.0416667 )
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3 H tau( 3) = ( -0.0416667 -0.0416667 0.0416667 )
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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: 153598 G-vectors FFT dimensions: ( 90, 90, 90)
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Estimated max dynamical RAM per process > 244.74 MB
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.010725
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starting charge 7.99999, renormalised to 8.00000
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negative rho (up, down): 1.073E-02 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 4.7 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-02, avg # of iterations = 9.0
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negative rho (up, down): 1.901E-02 0.000E+00
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total cpu time spent up to now is 8.8 secs
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total energy = -43.77143459 Ry
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Harris-Foulkes estimate = -44.16222925 Ry
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estimated scf accuracy < 0.50105403 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 = 6.26E-03, avg # of iterations = 2.0
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negative rho (up, down): 2.128E-02 0.000E+00
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total cpu time spent up to now is 12.3 secs
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total energy = -43.87943108 Ry
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Harris-Foulkes estimate = -44.12563349 Ry
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estimated scf accuracy < 0.47999352 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 = 6.00E-03, avg # of iterations = 2.0
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negative rho (up, down): 2.579E-02 0.000E+00
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total cpu time spent up to now is 15.8 secs
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total energy = -43.98681455 Ry
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Harris-Foulkes estimate = -43.98967996 Ry
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estimated scf accuracy < 0.00609741 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 = 7.62E-05, avg # of iterations = 8.0
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negative rho (up, down): 2.498E-02 0.000E+00
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total cpu time spent up to now is 19.9 secs
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total energy = -43.98884548 Ry
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Harris-Foulkes estimate = -43.98911713 Ry
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estimated scf accuracy < 0.00073171 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 = 9.15E-06, avg # of iterations = 14.0
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negative rho (up, down): 2.481E-02 0.000E+00
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total cpu time spent up to now is 24.1 secs
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total energy = -43.98885708 Ry
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Harris-Foulkes estimate = -43.98888460 Ry
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estimated scf accuracy < 0.00007390 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 = 9.24E-07, avg # of iterations = 10.0
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negative rho (up, down): 2.484E-02 0.000E+00
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total cpu time spent up to now is 28.0 secs
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total energy = -43.98886515 Ry
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Harris-Foulkes estimate = -43.98886567 Ry
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estimated scf accuracy < 0.00000157 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 = 1.97E-08, avg # of iterations = 2.0
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negative rho (up, down): 2.486E-02 0.000E+00
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total cpu time spent up to now is 31.5 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 19201 PWs) bands (ev):
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-25.8222 -13.8722 -9.1110 -7.3304 -1.0511 -0.2414 0.0676 0.2233
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highest occupied, lowest unoccupied level (ev): -7.3304 -1.0511
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! total energy = -43.98886557 Ry
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Harris-Foulkes estimate = -43.98886558 Ry
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estimated scf accuracy < 0.00000002 Ry
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total all-electron energy = -152.749612 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -83.29342310 Ry
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hartree contribution = 43.16971025 Ry
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xc contribution = -8.51446194 Ry
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ewald contribution = 14.56351319 Ry
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one-center paw contrib. = -9.91420397 Ry
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convergence has been achieved in 7 iterations
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negative rho (up, down): 2.486E-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 -0.15913132
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atom 2 type 2 force = 0.07231191 0.07231191 0.07956566
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atom 3 type 2 force = -0.07231191 -0.07231191 0.07956566
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Total force = 0.183241 Total SCF correction = 0.000050
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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 = -43.9888655661 Ry
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new trust radius = 0.1295712918 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 1.072311914 1.072311914 1.079565658
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H -1.072311914 -1.072311914 1.079565658
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Writing output data file H2O.save
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Check: negative starting charge= -0.010725
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NEW-OLD atomic charge density approx. for the potential
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Check: negative starting charge= -0.010801
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negative rho (up, down): 2.258E-02 0.000E+00
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total cpu time spent up to now is 37.6 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): 2.169E-02 0.000E+00
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total cpu time spent up to now is 42.3 secs
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total energy = -43.99554260 Ry
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Harris-Foulkes estimate = -44.00435018 Ry
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estimated scf accuracy < 0.01193895 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): 2.161E-02 0.000E+00
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total cpu time spent up to now is 45.7 secs
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total energy = -43.99817769 Ry
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Harris-Foulkes estimate = -44.00504776 Ry
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estimated scf accuracy < 0.01381102 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): 2.180E-02 0.000E+00
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total cpu time spent up to now is 49.2 secs
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total energy = -44.00101752 Ry
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Harris-Foulkes estimate = -44.00101746 Ry
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estimated scf accuracy < 0.00005077 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 = 6.35E-07, avg # of iterations = 3.0
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negative rho (up, down): 2.182E-02 0.000E+00
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total cpu time spent up to now is 52.8 secs
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total energy = -44.00104518 Ry
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Harris-Foulkes estimate = -44.00104599 Ry
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estimated scf accuracy < 0.00000374 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 = 4.68E-08, avg # of iterations = 1.0
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negative rho (up, down): 2.182E-02 0.000E+00
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total cpu time spent up to now is 56.2 secs
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total energy = -44.00104542 Ry
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Harris-Foulkes estimate = -44.00104544 Ry
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estimated scf accuracy < 0.00000033 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 = 4.08E-09, avg # of iterations = 2.0
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negative rho (up, down): 2.182E-02 0.000E+00
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total cpu time spent up to now is 59.6 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 19201 PWs) bands (ev):
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-25.0349 -13.1765 -9.0221 -7.1731 -1.1712 -0.2791 0.0405 0.2417
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highest occupied, lowest unoccupied level (ev): -7.1731 -1.1712
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! total energy = -44.00104549 Ry
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Harris-Foulkes estimate = -44.00104553 Ry
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estimated scf accuracy < 0.00000005 Ry
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total all-electron energy = -152.761792 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -81.64576022 Ry
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hartree contribution = 42.39915595 Ry
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xc contribution = -8.38517284 Ry
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ewald contribution = 13.55227807 Ry
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one-center paw contrib. = -9.92154645 Ry
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convergence has been achieved in 6 iterations
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negative rho (up, down): 2.182E-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 0.00538433
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atom 2 type 2 force = -0.01910306 -0.01910306 -0.00269217
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atom 3 type 2 force = 0.01910306 0.01910306 -0.00269217
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Total force = 0.038395 Total SCF correction = 0.000079
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number of scf cycles = 2
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number of bfgs steps = 1
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energy old = -43.9888655661 Ry
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energy new = -44.0010454877 Ry
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CASE: energy _new < energy _old
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new trust radius = 0.0220833806 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 1.056736184 1.056736184 1.077994355
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H -1.056736184 -1.056736184 1.077994355
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Writing output data file H2O.save
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Check: negative starting charge= -0.010801
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NEW-OLD atomic charge density approx. for the potential
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Check: negative starting charge= -0.010795
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negative rho (up, down): 2.192E-02 0.000E+00
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total cpu time spent up to now is 65.7 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 = 3.0
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negative rho (up, down): 2.218E-02 0.000E+00
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total cpu time spent up to now is 69.8 secs
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total energy = -44.00179032 Ry
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Harris-Foulkes estimate = -44.00190695 Ry
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estimated scf accuracy < 0.00017738 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 = 2.22E-06, avg # of iterations = 3.0
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negative rho (up, down): 2.223E-02 0.000E+00
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total cpu time spent up to now is 73.4 secs
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total energy = -44.00182435 Ry
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Harris-Foulkes estimate = -44.00191175 Ry
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estimated scf accuracy < 0.00016944 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 = 2.12E-06, avg # of iterations = 2.0
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negative rho (up, down): 2.229E-02 0.000E+00
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total cpu time spent up to now is 76.9 secs
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total energy = -44.00186257 Ry
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Harris-Foulkes estimate = -44.00186288 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): 2.230E-02 0.000E+00
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total cpu time spent up to now is 80.5 secs
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total energy = -44.00186314 Ry
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Harris-Foulkes estimate = -44.00186314 Ry
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estimated scf accuracy < 0.00000005 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 = 5.98E-10, avg # of iterations = 2.0
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negative rho (up, down): 2.231E-02 0.000E+00
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total cpu time spent up to now is 83.9 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 19201 PWs) bands (ev):
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-25.1551 -13.2383 -9.0703 -7.1978 -1.1510 -0.2740 0.0451 0.2391
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highest occupied, lowest unoccupied level (ev): -7.1978 -1.1510
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! total energy = -44.00186314 Ry
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Harris-Foulkes estimate = -44.00186314 Ry
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estimated scf accuracy < 2.6E-09 Ry
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total all-electron energy = -152.762609 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -81.87836550 Ry
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hartree contribution = 42.50673863 Ry
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xc contribution = -8.40304371 Ry
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ewald contribution = 13.69367876 Ry
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one-center paw contrib. = -9.92087132 Ry
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convergence has been achieved in 5 iterations
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negative rho (up, down): 2.231E-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 -0.01123170
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atom 2 type 2 force = -0.00718927 -0.00718927 0.00561585
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atom 3 type 2 force = 0.00718927 0.00718927 0.00561585
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Total force = 0.016426 Total SCF correction = 0.000010
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number of scf cycles = 3
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number of bfgs steps = 2
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energy old = -44.0010454877 Ry
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energy new = -44.0018631386 Ry
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CASE: energy _new < energy _old
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new trust radius = 0.0198953835 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 1.044385750 1.044385750 1.087521151
|
|
H -1.044385750 -1.044385750 1.087521151
|
|
|
|
|
|
|
|
Writing output data file H2O.save
|
|
Check: negative starting charge= -0.010795
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.010768
|
|
|
|
negative rho (up, down): 2.232E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 89.9 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): 2.244E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 94.3 secs
|
|
|
|
total energy = -44.00216824 Ry
|
|
Harris-Foulkes estimate = -44.00218238 Ry
|
|
estimated scf accuracy < 0.00004078 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.10E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 2.247E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 97.9 secs
|
|
|
|
total energy = -44.00217341 Ry
|
|
Harris-Foulkes estimate = -44.00218608 Ry
|
|
estimated scf accuracy < 0.00002335 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.92E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 2.250E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 101.6 secs
|
|
|
|
total energy = -44.00217984 Ry
|
|
Harris-Foulkes estimate = -44.00218027 Ry
|
|
estimated scf accuracy < 0.00000181 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.27E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 2.250E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 105.2 secs
|
|
|
|
total energy = -44.00218015 Ry
|
|
Harris-Foulkes estimate = -44.00218015 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.44E-10, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 2.250E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 108.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 19201 PWs) bands (ev):
|
|
|
|
-25.2258 -13.2302 -9.1315 -7.2136 -1.1441 -0.2725 0.0487 0.2382
|
|
|
|
highest occupied, lowest unoccupied level (ev): -7.2136 -1.1441
|
|
|
|
! total energy = -44.00218015 Ry
|
|
Harris-Foulkes estimate = -44.00218015 Ry
|
|
estimated scf accuracy < 7.6E-10 Ry
|
|
|
|
total all-electron energy = -152.762926 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -81.98884240 Ry
|
|
hartree contribution = 42.55719727 Ry
|
|
xc contribution = -8.41153632 Ry
|
|
ewald contribution = 13.76198134 Ry
|
|
one-center paw contrib. = -9.92098004 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
negative rho (up, down): 2.250E-02 0.000E+00
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.01682028
|
|
atom 2 type 2 force = -0.00021404 -0.00021404 0.00841014
|
|
atom 3 type 2 force = 0.00021404 0.00021404 0.00841014
|
|
|
|
Total force = 0.011901 Total SCF correction = 0.000009
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 3
|
|
|
|
energy old = -44.0018631386 Ry
|
|
energy new = -44.0021801488 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0221862070 bohr
|
|
new conv_thr = 0.0000000032 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.034755387 1.034755387 1.105035145
|
|
H -1.034755387 -1.034755387 1.105035145
|
|
|
|
|
|
|
|
Writing output data file H2O.save
|
|
Check: negative starting charge= -0.010768
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.010733
|
|
|
|
negative rho (up, down): 2.245E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 114.9 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): 2.246E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 119.0 secs
|
|
|
|
total energy = -44.00239709 Ry
|
|
Harris-Foulkes estimate = -44.00239135 Ry
|
|
estimated scf accuracy < 0.00001681 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.10E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 2.247E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 122.5 secs
|
|
|
|
total energy = -44.00239864 Ry
|
|
Harris-Foulkes estimate = -44.00239875 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): 2.248E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 126.0 secs
|
|
|
|
total energy = -44.00239903 Ry
|
|
Harris-Foulkes estimate = -44.00239962 Ry
|
|
estimated scf accuracy < 0.00000129 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.61E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 2.248E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 129.5 secs
|
|
|
|
total energy = -44.00239934 Ry
|
|
Harris-Foulkes estimate = -44.00239934 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.76E-10, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 2.248E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 133.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 19201 PWs) bands (ev):
|
|
|
|
-25.2548 -13.1683 -9.1996 -7.2213 -1.1467 -0.2737 0.0520 0.2389
|
|
|
|
highest occupied, lowest unoccupied level (ev): -7.2213 -1.1467
|
|
|
|
! total energy = -44.00239935 Ry
|
|
Harris-Foulkes estimate = -44.00239935 Ry
|
|
estimated scf accuracy < 3.3E-10 Ry
|
|
|
|
total all-electron energy = -152.763146 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -82.00139459 Ry
|
|
hartree contribution = 42.56154956 Ry
|
|
xc contribution = -8.41237549 Ry
|
|
ewald contribution = 13.77148358 Ry
|
|
one-center paw contrib. = -9.92166240 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
negative rho (up, down): 2.248E-02 0.000E+00
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.01300441
|
|
atom 2 type 2 force = 0.00246745 0.00246745 0.00650221
|
|
atom 3 type 2 force = -0.00246745 -0.00246745 0.00650221
|
|
|
|
Total force = 0.010436 Total SCF correction = 0.000001
|
|
|
|
number of scf cycles = 5
|
|
number of bfgs steps = 4
|
|
|
|
energy old = -44.0021801488 Ry
|
|
energy new = -44.0023993475 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0205084599 bohr
|
|
new conv_thr = 0.0000000022 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.029101340 1.029101340 1.123920601
|
|
H -1.029101340 -1.029101340 1.123920601
|
|
|
|
|
|
|
|
Writing output data file H2O.save
|
|
Check: negative starting charge= -0.010733
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.010709
|
|
|
|
negative rho (up, down): 2.240E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 139.1 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): 2.234E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 143.3 secs
|
|
|
|
total energy = -44.00249565 Ry
|
|
Harris-Foulkes estimate = -44.00251029 Ry
|
|
estimated scf accuracy < 0.00003654 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.57E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 2.233E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 146.8 secs
|
|
|
|
total energy = -44.00250138 Ry
|
|
Harris-Foulkes estimate = -44.00251707 Ry
|
|
estimated scf accuracy < 0.00003188 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.98E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 2.232E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 150.3 secs
|
|
|
|
total energy = -44.00250888 Ry
|
|
Harris-Foulkes estimate = -44.00250877 Ry
|
|
estimated scf accuracy < 0.00000086 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.07E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 2.232E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 153.8 secs
|
|
|
|
total energy = -44.00250903 Ry
|
|
Harris-Foulkes estimate = -44.00250904 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): 2.232E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 157.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 19201 PWs) bands (ev):
|
|
|
|
-25.2484 -13.0851 -9.2568 -7.2217 -1.1552 -0.2765 0.0536 0.2404
|
|
|
|
highest occupied, lowest unoccupied level (ev): -7.2217 -1.1552
|
|
|
|
! total energy = -44.00250903 Ry
|
|
Harris-Foulkes estimate = -44.00250903 Ry
|
|
estimated scf accuracy < 1.5E-09 Ry
|
|
|
|
total all-electron energy = -152.763255 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -81.94443844 Ry
|
|
hartree contribution = 42.53339835 Ry
|
|
xc contribution = -8.40778748 Ry
|
|
ewald contribution = 13.73888666 Ry
|
|
one-center paw contrib. = -9.92256813 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
negative rho (up, down): 2.232E-02 0.000E+00
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00337998
|
|
atom 2 type 2 force = 0.00166204 0.00166204 0.00168999
|
|
atom 3 type 2 force = -0.00166204 -0.00166204 0.00168999
|
|
|
|
Total force = 0.004094 Total SCF correction = 0.000001
|
|
|
|
number of scf cycles = 6
|
|
number of bfgs steps = 5
|
|
|
|
energy old = -44.0023993475 Ry
|
|
energy new = -44.0025090322 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0027035272 bohr
|
|
new conv_thr = 0.0000000011 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.029889871 1.029889871 1.126383424
|
|
H -1.029889871 -1.029889871 1.126383424
|
|
|
|
|
|
|
|
Writing output data file H2O.save
|
|
Check: negative starting charge= -0.010709
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.010712
|
|
|
|
negative rho (up, down): 2.231E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 163.4 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.05E-08, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 2.228E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 168.1 secs
|
|
|
|
total energy = -44.00251571 Ry
|
|
Harris-Foulkes estimate = -44.00251838 Ry
|
|
estimated scf accuracy < 0.00000347 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.34E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 2.228E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 171.7 secs
|
|
|
|
total energy = -44.00251641 Ry
|
|
Harris-Foulkes estimate = -44.00251824 Ry
|
|
estimated scf accuracy < 0.00000359 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.34E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 2.227E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 175.2 secs
|
|
|
|
total energy = -44.00251718 Ry
|
|
Harris-Foulkes estimate = -44.00251719 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.10E-10, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 2.227E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 178.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 19201 PWs) bands (ev):
|
|
|
|
-25.2357 -13.0697 -9.2588 -7.2193 -1.1580 -0.2773 0.0531 0.2407
|
|
|
|
highest occupied, lowest unoccupied level (ev): -7.2193 -1.1580
|
|
|
|
! total energy = -44.00251719 Ry
|
|
Harris-Foulkes estimate = -44.00251719 Ry
|
|
estimated scf accuracy < 6.9E-10 Ry
|
|
|
|
total all-electron energy = -152.763263 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -81.91533332 Ry
|
|
hartree contribution = 42.51963637 Ry
|
|
xc contribution = -8.40551163 Ry
|
|
ewald contribution = 13.72143035 Ry
|
|
one-center paw contrib. = -9.92273896 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
negative rho (up, down): 2.227E-02 0.000E+00
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00047433
|
|
atom 2 type 2 force = 0.00040128 0.00040128 0.00023716
|
|
atom 3 type 2 force = -0.00040128 -0.00040128 0.00023716
|
|
|
|
Total force = 0.000870 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 = -44.0025171884 Ry
|
|
Begin final coordinates
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.029889871 1.029889871 1.126383424
|
|
H -1.029889871 -1.029889871 1.126383424
|
|
End final coordinates
|
|
|
|
|
|
|
|
Writing output data file H2O.save
|
|
|
|
init_run : 4.09s CPU 4.16s WALL ( 1 calls)
|
|
electrons : 135.37s CPU 137.37s WALL ( 7 calls)
|
|
update_pot : 16.93s CPU 16.94s WALL ( 6 calls)
|
|
forces : 19.39s CPU 19.63s WALL ( 7 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.20s CPU 0.20s WALL ( 1 calls)
|
|
potinit : 2.31s CPU 2.34s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 21.63s CPU 21.70s WALL ( 38 calls)
|
|
sum_band : 12.99s CPU 14.00s WALL ( 38 calls)
|
|
v_of_rho : 97.23s CPU 97.29s WALL ( 44 calls)
|
|
newd : 5.83s CPU 6.80s WALL ( 44 calls)
|
|
PAW_pot : 12.44s CPU 12.43s WALL ( 50 calls)
|
|
mix_rho : 1.61s CPU 1.62s WALL ( 38 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.51s CPU 0.55s WALL ( 83 calls)
|
|
regterg : 21.27s CPU 21.30s WALL ( 38 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 44 calls)
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addusdens : 7.32s CPU 8.32s WALL ( 38 calls)
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Called by *egterg:
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h_psi : 20.00s CPU 19.98s WALL ( 158 calls)
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s_psi : 0.14s CPU 0.16s WALL ( 158 calls)
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g_psi : 0.11s CPU 0.11s WALL ( 119 calls)
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rdiaghg : 0.05s CPU 0.03s WALL ( 150 calls)
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Called by h_psi:
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h_psi:pot : 19.89s CPU 19.89s WALL ( 158 calls)
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h_psi:calbec : 0.19s CPU 0.20s WALL ( 158 calls)
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vloc_psi : 19.52s CPU 19.54s WALL ( 158 calls)
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add_vuspsi : 0.18s CPU 0.15s WALL ( 158 calls)
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General routines
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calbec : 0.30s CPU 0.30s WALL ( 230 calls)
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fft : 12.34s CPU 12.42s WALL ( 658 calls)
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fftw : 20.10s CPU 20.17s WALL ( 1056 calls)
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PWSCF : 2m59.01s CPU 3m 1.49s WALL
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This run was terminated on: 23: 7: 8 5Dec2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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