mirror of https://gitlab.com/QEF/q-e.git
1043 lines
35 KiB
Plaintext
1043 lines
35 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 4: 1
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Serial version
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Reading input from cluster3.in
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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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 1369 1369 349 38401 38401 4801
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bravais-lattice index = 1
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lattice parameter (alat) = 12.0000 a.u.
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unit-cell volume = 1728.0000 (a.u.)^3
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number of atoms/cell = 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)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for O read from file:
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/home/giannozz/trunk/espresso/test-suite/..//pseudo/O.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/test-suite/..//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) = ( 0.0833333 0.0833333 0.0833333 )
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3 H tau( 3) = ( -0.0833333 -0.0833333 0.0833333 )
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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: 19201 G-vectors FFT dimensions: ( 45, 45, 45)
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Estimated max dynamical RAM per process > 31.32 MB
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.000894
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starting charge 7.99999, renormalised to 8.00000
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negative rho (up, down): 8.935E-04 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 1.1 secs
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per-process dynamical memory: 16.1 Mb
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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): 3.331E-03 0.000E+00
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total cpu time spent up to now is 1.4 secs
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total energy = -43.77716683 Ry
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Harris-Foulkes estimate = -44.16056667 Ry
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estimated scf accuracy < 0.48854637 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 = 6.11E-03, avg # of iterations = 2.0
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negative rho (up, down): 4.076E-03 0.000E+00
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total cpu time spent up to now is 1.6 secs
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total energy = -43.88837209 Ry
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Harris-Foulkes estimate = -44.11208357 Ry
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estimated scf accuracy < 0.42917649 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 = 5.36E-03, avg # of iterations = 2.0
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negative rho (up, down): 5.860E-03 0.000E+00
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total cpu time spent up to now is 1.9 secs
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total energy = -43.98513790 Ry
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Harris-Foulkes estimate = -43.98703373 Ry
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estimated scf accuracy < 0.00460260 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 = 5.75E-05, avg # of iterations = 14.0
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negative rho (up, down): 5.669E-03 0.000E+00
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total cpu time spent up to now is 2.2 secs
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total energy = -43.98713174 Ry
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Harris-Foulkes estimate = -43.98723125 Ry
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estimated scf accuracy < 0.00034056 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 = 4.26E-06, avg # of iterations = 3.0
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negative rho (up, down): 5.740E-03 0.000E+00
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total cpu time spent up to now is 2.5 secs
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total energy = -43.98713737 Ry
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Harris-Foulkes estimate = -43.98715262 Ry
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estimated scf accuracy < 0.00006155 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 = 7.69E-07, avg # of iterations = 2.0
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negative rho (up, down): 5.760E-03 0.000E+00
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total cpu time spent up to now is 2.8 secs
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total energy = -43.98714115 Ry
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Harris-Foulkes estimate = -43.98714171 Ry
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estimated scf accuracy < 0.00000374 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 = 4.68E-08, avg # of iterations = 2.0
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negative rho (up, down): 5.769E-03 0.000E+00
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total cpu time spent up to now is 3.0 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
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-25.7682 -13.8217 -9.0546 -7.2702 -1.3182 1.9473 2.1707 2.6719
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highest occupied, lowest unoccupied level (ev): -7.2702 -1.3182
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! total energy = -43.98714182 Ry
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Harris-Foulkes estimate = -43.98714185 Ry
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estimated scf accuracy < 0.00000008 Ry
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total all-electron energy = -152.747888 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -83.31808631 Ry
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hartree contribution = 43.20085236 Ry
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xc contribution = -8.51940003 Ry
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ewald contribution = 14.56351319 Ry
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one-center paw contrib. = -9.91402102 Ry
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convergence has been achieved in 7 iterations
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negative rho (up, down): 5.769E-03 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 -0.15869096
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atom 2 type 2 force = 0.07176205 0.07176205 0.07934548
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atom 3 type 2 force = -0.07176205 -0.07176205 0.07934548
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Total force = 0.182183 Total SCF correction = 0.000100
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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 = -43.9871418205 Ry
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new trust radius = 0.1288227051 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 1.071762053 1.071762053 1.079345478
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H -1.071762053 -1.071762053 1.079345478
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Writing output data file pwscf.save
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Check: negative starting charge= -0.000894
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NEW-OLD atomic charge density approx. for the potential
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Check: negative starting charge= -0.000868
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negative rho (up, down): 4.620E-03 0.000E+00
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total cpu time spent up to now is 3.6 secs
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per-process dynamical memory: 33.6 Mb
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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 = 9.0
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negative rho (up, down): 4.536E-03 0.000E+00
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total cpu time spent up to now is 4.0 secs
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total energy = -43.99392800 Ry
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Harris-Foulkes estimate = -44.00235461 Ry
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estimated scf accuracy < 0.01149047 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 = 1.44E-04, avg # of iterations = 2.0
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negative rho (up, down): 4.620E-03 0.000E+00
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total cpu time spent up to now is 4.3 secs
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total energy = -43.99647423 Ry
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Harris-Foulkes estimate = -44.00287294 Ry
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estimated scf accuracy < 0.01269535 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 = 1.44E-04, avg # of iterations = 2.0
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negative rho (up, down): 4.825E-03 0.000E+00
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total cpu time spent up to now is 4.5 secs
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total energy = -43.99912653 Ry
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Harris-Foulkes estimate = -43.99912756 Ry
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estimated scf accuracy < 0.00004860 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 = 6.07E-07, avg # of iterations = 6.0
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negative rho (up, down): 4.817E-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 = -43.99916100 Ry
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Harris-Foulkes estimate = -43.99916168 Ry
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estimated scf accuracy < 0.00000364 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 = 4.55E-08, avg # of iterations = 1.0
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negative rho (up, down): 4.819E-03 0.000E+00
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total cpu time spent up to now is 5.1 secs
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total energy = -43.99916133 Ry
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Harris-Foulkes estimate = -43.99916135 Ry
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estimated scf accuracy < 0.00000029 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 = 3.64E-09, avg # of iterations = 3.0
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negative rho (up, down): 4.819E-03 0.000E+00
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total cpu time spent up to now is 5.3 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
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-24.9814 -13.1250 -8.9632 -7.1093 -1.4483 1.6724 1.9889 2.6085
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highest occupied, lowest unoccupied level (ev): -7.1093 -1.4483
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! total energy = -43.99916140 Ry
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Harris-Foulkes estimate = -43.99916148 Ry
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estimated scf accuracy < 0.00000009 Ry
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total all-electron energy = -152.759908 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -81.68305163 Ry
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hartree contribution = 42.43895835 Ry
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xc contribution = -8.39162740 Ry
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ewald contribution = 13.55789042 Ry
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one-center paw contrib. = -9.92133114 Ry
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convergence has been achieved in 6 iterations
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negative rho (up, down): 4.819E-03 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 0.00526846
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atom 2 type 2 force = -0.01923094 -0.01923094 -0.00263423
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atom 3 type 2 force = 0.01923094 0.01923094 -0.00263423
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Total force = 0.038642 Total SCF correction = 0.000117
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number of scf cycles = 2
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number of bfgs steps = 1
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energy old = -43.9871418205 Ry
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energy new = -43.9991613990 Ry
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CASE: energy _new < energy _old
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new trust radius = 0.0221719141 bohr
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new conv_thr = 0.0000000192 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 1.056119752 1.056119752 1.077851965
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H -1.056119752 -1.056119752 1.077851965
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Writing output data file pwscf.save
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Check: negative starting charge= -0.000868
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NEW-OLD atomic charge density approx. for the potential
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Check: negative starting charge= -0.000866
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negative rho (up, down): 4.971E-03 0.000E+00
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total cpu time spent up to now is 5.9 secs
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per-process dynamical memory: 33.6 Mb
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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): 4.981E-03 0.000E+00
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total cpu time spent up to now is 6.2 secs
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total energy = -43.99991849 Ry
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Harris-Foulkes estimate = -44.00002902 Ry
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estimated scf accuracy < 0.00017069 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 = 2.13E-06, avg # of iterations = 3.0
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negative rho (up, down): 4.977E-03 0.000E+00
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total cpu time spent up to now is 6.5 secs
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total energy = -43.99995128 Ry
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Harris-Foulkes estimate = -44.00003299 Ry
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estimated scf accuracy < 0.00015697 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 = 1.96E-06, avg # of iterations = 2.0
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negative rho (up, down): 4.969E-03 0.000E+00
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total cpu time spent up to now is 6.7 secs
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total energy = -43.99998714 Ry
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Harris-Foulkes estimate = -43.99998731 Ry
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estimated scf accuracy < 0.00000167 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 = 2.09E-08, avg # of iterations = 2.0
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negative rho (up, down): 4.971E-03 0.000E+00
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total cpu time spent up to now is 7.0 secs
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total energy = -43.99998778 Ry
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Harris-Foulkes estimate = -43.99998778 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 = 5.42E-10, avg # of iterations = 2.0
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negative rho (up, down): 4.972E-03 0.000E+00
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total cpu time spent up to now is 7.3 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
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-25.1028 -13.1874 -9.0127 -7.1350 -1.4273 1.7196 2.0181 2.6215
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highest occupied, lowest unoccupied level (ev): -7.1350 -1.4273
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! total energy = -43.99998778 Ry
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Harris-Foulkes estimate = -43.99998779 Ry
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estimated scf accuracy < 5.5E-09 Ry
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total all-electron energy = -152.760734 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -81.91558410 Ry
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hartree contribution = 42.54599547 Ry
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xc contribution = -8.40939879 Ry
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ewald contribution = 13.69965764 Ry
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one-center paw contrib. = -9.92065800 Ry
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convergence has been achieved in 5 iterations
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negative rho (up, down): 4.972E-03 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 -0.01141131
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atom 2 type 2 force = -0.00724611 -0.00724611 0.00570565
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atom 3 type 2 force = 0.00724611 0.00724611 0.00570565
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Total force = 0.016587 Total SCF correction = 0.000031
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number of scf cycles = 3
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number of bfgs steps = 2
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energy old = -43.9991613990 Ry
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energy new = -43.9999877808 Ry
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CASE: energy _new < energy _old
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new trust radius = 0.0201599733 bohr
|
|
new conv_thr = 0.0000000072 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.043633499 1.043633499 1.087578811
|
|
H -1.043633499 -1.043633499 1.087578811
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000866
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000860
|
|
|
|
negative rho (up, down): 5.045E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.8 secs
|
|
|
|
per-process dynamical memory: 33.6 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 5.032E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 8.2 secs
|
|
|
|
total energy = -44.00030205 Ry
|
|
Harris-Foulkes estimate = -44.00031360 Ry
|
|
estimated scf accuracy < 0.00003838 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.80E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 5.027E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 8.4 secs
|
|
|
|
total energy = -44.00030692 Ry
|
|
Harris-Foulkes estimate = -44.00031703 Ry
|
|
estimated scf accuracy < 0.00001848 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.31E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 5.023E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 8.7 secs
|
|
|
|
total energy = -44.00031221 Ry
|
|
Harris-Foulkes estimate = -44.00031268 Ry
|
|
estimated scf accuracy < 0.00000180 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.25E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 5.024E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 8.9 secs
|
|
|
|
total energy = -44.00031257 Ry
|
|
Harris-Foulkes estimate = -44.00031256 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 = 3.0
|
|
|
|
negative rho (up, down): 5.024E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 9.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
|
|
|
-25.1742 -13.1787 -9.0749 -7.1510 -1.4183 1.7413 2.0263 2.6347
|
|
|
|
highest occupied, lowest unoccupied level (ev): -7.1510 -1.4183
|
|
|
|
! total energy = -44.00031258 Ry
|
|
Harris-Foulkes estimate = -44.00031258 Ry
|
|
estimated scf accuracy < 9.1E-10 Ry
|
|
|
|
total all-electron energy = -152.761059 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -82.02605634 Ry
|
|
hartree contribution = 42.59599439 Ry
|
|
xc contribution = -8.41781188 Ry
|
|
ewald contribution = 13.76833866 Ry
|
|
one-center paw contrib. = -9.92077741 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
negative rho (up, down): 5.024E-03 0.000E+00
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.01699166
|
|
atom 2 type 2 force = -0.00019892 -0.00019892 0.00849583
|
|
atom 3 type 2 force = 0.00019892 0.00019892 0.00849583
|
|
|
|
Total force = 0.012022 Total SCF correction = 0.000012
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 3
|
|
|
|
energy old = -43.9999877808 Ry
|
|
energy new = -44.0003125772 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0224845223 bohr
|
|
new conv_thr = 0.0000000032 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.033898711 1.033898711 1.105355806
|
|
H -1.033898711 -1.033898711 1.105355806
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000860
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000854
|
|
|
|
negative rho (up, down): 5.036E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 9.8 secs
|
|
|
|
per-process dynamical memory: 33.6 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 5.0
|
|
|
|
negative rho (up, down): 5.009E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 10.1 secs
|
|
|
|
total energy = -44.00053411 Ry
|
|
Harris-Foulkes estimate = -44.00052809 Ry
|
|
estimated scf accuracy < 0.00001746 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.18E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 5.004E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 10.3 secs
|
|
|
|
total energy = -44.00053587 Ry
|
|
Harris-Foulkes estimate = -44.00053617 Ry
|
|
estimated scf accuracy < 0.00000304 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.80E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 5.002E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 10.6 secs
|
|
|
|
total energy = -44.00053641 Ry
|
|
Harris-Foulkes estimate = -44.00053698 Ry
|
|
estimated scf accuracy < 0.00000137 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.71E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 5.002E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 10.9 secs
|
|
|
|
total energy = -44.00053671 Ry
|
|
Harris-Foulkes estimate = -44.00053671 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.75E-10, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 5.002E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 11.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
|
|
|
-25.2037 -13.1160 -9.1444 -7.1592 -1.4185 1.7436 2.0192 2.6457
|
|
|
|
highest occupied, lowest unoccupied level (ev): -7.1592 -1.4185
|
|
|
|
! total energy = -44.00053672 Ry
|
|
Harris-Foulkes estimate = -44.00053672 Ry
|
|
estimated scf accuracy < 3.5E-10 Ry
|
|
|
|
total all-electron energy = -152.761283 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -82.03803872 Ry
|
|
hartree contribution = 42.60000589 Ry
|
|
xc contribution = -8.41860185 Ry
|
|
ewald contribution = 13.77757173 Ry
|
|
one-center paw contrib. = -9.92147377 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
negative rho (up, down): 5.002E-03 0.000E+00
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.01305890
|
|
atom 2 type 2 force = 0.00250104 0.00250104 0.00652945
|
|
atom 3 type 2 force = -0.00250104 -0.00250104 0.00652945
|
|
|
|
Total force = 0.010502 Total SCF correction = 0.000004
|
|
|
|
number of scf cycles = 5
|
|
number of bfgs steps = 4
|
|
|
|
energy old = -44.0003125772 Ry
|
|
energy new = -44.0005367162 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0204691088 bohr
|
|
new conv_thr = 0.0000000022 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.028292822 1.028292822 1.124227278
|
|
H -1.028292822 -1.028292822 1.124227278
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000854
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000850
|
|
|
|
negative rho (up, down): 4.975E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 11.7 secs
|
|
|
|
per-process dynamical memory: 33.6 Mb
|
|
|
|
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): 4.948E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 12.0 secs
|
|
|
|
total energy = -44.00063416 Ry
|
|
Harris-Foulkes estimate = -44.00064819 Ry
|
|
estimated scf accuracy < 0.00003586 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.48E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 4.948E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 12.3 secs
|
|
|
|
total energy = -44.00064002 Ry
|
|
Harris-Foulkes estimate = -44.00065401 Ry
|
|
estimated scf accuracy < 0.00002798 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.50E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 4.947E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 12.5 secs
|
|
|
|
total energy = -44.00064684 Ry
|
|
Harris-Foulkes estimate = -44.00064670 Ry
|
|
estimated scf accuracy < 0.00000084 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.04E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 4.947E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 12.8 secs
|
|
|
|
total energy = -44.00064701 Ry
|
|
Harris-Foulkes estimate = -44.00064701 Ry
|
|
estimated scf accuracy < 7.9E-09 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.89E-11, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 4.946E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 13.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
|
|
|
-25.1968 -13.0324 -9.2013 -7.1593 -1.4249 1.7316 2.0040 2.6539
|
|
|
|
highest occupied, lowest unoccupied level (ev): -7.1593 -1.4249
|
|
|
|
! total energy = -44.00064701 Ry
|
|
Harris-Foulkes estimate = -44.00064701 Ry
|
|
estimated scf accuracy < 1.5E-09 Ry
|
|
|
|
total all-electron energy = -152.761393 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -81.98023286 Ry
|
|
hartree contribution = 42.57138466 Ry
|
|
xc contribution = -8.41393701 Ry
|
|
ewald contribution = 13.74452012 Ry
|
|
one-center paw contrib. = -9.92238192 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
negative rho (up, down): 4.946E-03 0.000E+00
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00335271
|
|
atom 2 type 2 force = 0.00166614 0.00166614 0.00167636
|
|
atom 3 type 2 force = -0.00166614 -0.00166614 0.00167636
|
|
|
|
Total force = 0.004090 Total SCF correction = 0.000008
|
|
|
|
number of scf cycles = 6
|
|
number of bfgs steps = 5
|
|
|
|
energy old = -44.0005367162 Ry
|
|
energy new = -44.0006470086 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0026539599 bohr
|
|
new conv_thr = 0.0000000011 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.029112568 1.029112568 1.126614648
|
|
H -1.029112568 -1.029112568 1.126614648
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000850
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000850
|
|
|
|
negative rho (up, down): 4.932E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 13.6 secs
|
|
|
|
per-process dynamical memory: 33.6 Mb
|
|
|
|
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 = 3.72E-08, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 4.928E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 14.0 secs
|
|
|
|
total energy = -44.00065377 Ry
|
|
Harris-Foulkes estimate = -44.00065623 Ry
|
|
estimated scf accuracy < 0.00000319 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.98E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 4.929E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 14.3 secs
|
|
|
|
total energy = -44.00065443 Ry
|
|
Harris-Foulkes estimate = -44.00065598 Ry
|
|
estimated scf accuracy < 0.00000301 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.77E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 4.930E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 14.6 secs
|
|
|
|
total energy = -44.00065510 Ry
|
|
Harris-Foulkes estimate = -44.00065510 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.16E-10, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 4.929E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 14.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
|
|
|
-25.1840 -13.0172 -9.2030 -7.1569 -1.4277 1.7255 2.0000 2.6531
|
|
|
|
highest occupied, lowest unoccupied level (ev): -7.1569 -1.4277
|
|
|
|
! total energy = -44.00065511 Ry
|
|
Harris-Foulkes estimate = -44.00065511 Ry
|
|
estimated scf accuracy < 4.8E-10 Ry
|
|
|
|
total all-electron energy = -152.761401 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -81.95130047 Ry
|
|
hartree contribution = 42.55777936 Ry
|
|
xc contribution = -8.41168791 Ry
|
|
ewald contribution = 13.72710426 Ry
|
|
one-center paw contrib. = -9.92255036 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
negative rho (up, down): 4.929E-03 0.000E+00
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00046536
|
|
atom 2 type 2 force = 0.00039590 0.00039590 0.00023268
|
|
atom 3 type 2 force = -0.00039590 -0.00039590 0.00023268
|
|
|
|
Total force = 0.000857 Total SCF correction = 0.000005
|
|
|
|
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 = -44.0006551142 Ry
|
|
Begin final coordinates
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
O 0.000000000 0.000000000 0.000000000 0 0 0
|
|
H 1.029112568 1.029112568 1.126614648
|
|
H -1.029112568 -1.029112568 1.126614648
|
|
End final coordinates
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
init_run : 0.76s CPU 0.78s WALL ( 1 calls)
|
|
electrons : 10.30s CPU 10.42s WALL ( 7 calls)
|
|
update_pot : 1.34s CPU 1.35s WALL ( 6 calls)
|
|
forces : 1.22s CPU 1.23s WALL ( 7 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
potinit : 0.18s CPU 0.19s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 2.13s CPU 2.16s WALL ( 38 calls)
|
|
sum_band : 1.24s CPU 1.26s WALL ( 38 calls)
|
|
v_of_rho : 3.91s CPU 3.96s WALL ( 44 calls)
|
|
newd : 0.72s CPU 0.74s WALL ( 44 calls)
|
|
PAW_pot : 3.28s CPU 3.31s WALL ( 50 calls)
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mix_rho : 0.18s CPU 0.18s WALL ( 38 calls)
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Called by c_bands:
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init_us_2 : 0.07s CPU 0.07s WALL ( 83 calls)
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regterg : 2.07s CPU 2.11s WALL ( 38 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 44 calls)
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addusdens : 0.66s CPU 0.68s WALL ( 38 calls)
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Called by *egterg:
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|
h_psi : 1.74s CPU 1.76s WALL ( 155 calls)
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s_psi : 0.05s CPU 0.04s WALL ( 155 calls)
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|
g_psi : 0.03s CPU 0.01s WALL ( 116 calls)
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rdiaghg : 0.02s CPU 0.02s WALL ( 147 calls)
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Called by h_psi:
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h_psi:pot : 1.73s CPU 1.75s WALL ( 155 calls)
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h_psi:calbec : 0.07s CPU 0.07s WALL ( 155 calls)
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vloc_psi : 1.63s CPU 1.64s WALL ( 155 calls)
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add_vuspsi : 0.03s CPU 0.04s WALL ( 155 calls)
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General routines
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calbec : 0.10s CPU 0.11s WALL ( 227 calls)
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fft : 1.92s CPU 1.89s WALL ( 658 calls)
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fftw : 1.75s CPU 1.75s WALL ( 1072 calls)
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PWSCF : 14.92s CPU 15.11s WALL
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This run was terminated on: 10: 4:17 12Jul2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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