mirror of https://gitlab.com/QEF/q-e.git
480 lines
17 KiB
Plaintext
480 lines
17 KiB
Plaintext
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Program PWSCF v.7.2 starts on 9Jun2023 at 10:33:15
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Git branch: remove-duplicated-makov_payne
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Last git commit: ddfd363429aefcc35449809c125ba5f368307fd5-dirty
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Last git commit date: Thu Jun 8 16:56:04 2023 +0200
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Last git commit subject: removed duplicated code of the makov payne correct
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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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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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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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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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21659 MiB available memory on the printing compute node when the environment starts
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Reading input from cluster6.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) = 4
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file N.pbe-kjpaw.UPF: wavefunction(s) 2P renormalized
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gamma-point specific algorithms are used
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be 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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Using Slab Decomposition
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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= 7
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 120.0000 Ry
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scf 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
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( 1 4 3 4 0 0 0)
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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 N read from file:
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/scratch/rbertoss/q-e/test-suite/..//pseudo/N.pbe-kjpaw.UPF
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MD5 check sum: 5f9733fda631a654e402ab8de17a7a3d
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Pseudo is Projector augmented-wave + core cor, Zval = 5.0
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Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
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Shape of augmentation charge: BESSEL
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Using radial grid of 1085 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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/scratch/rbertoss/q-e/test-suite/..//pseudo/H.pbe-kjpaw.UPF
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MD5 check sum: a225a3f3a1be5237eb8f6a7e61cbb4ee
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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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N 5.00 1.00000 N ( 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 N 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 > 29.21 MB
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Check: negative core charge= -0.000005
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Initial potential from superposition of free atoms
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starting charge 7.0000, renormalised to 8.0000
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negative rho (up, down): 7.729E-04 0.000E+00
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Starting wfcs are 6 randomized atomic wfcs + 1 random wfcs
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Checking if some PAW data can be deallocated...
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total cpu time spent up to now is 0.7 secs
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per-process dynamical memory: 20.9 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 = 6.0
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total cpu time spent up to now is 0.9 secs
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total energy = -29.51940326 Ry
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estimated scf accuracy < 1.58637065 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 = 1.00E-02, avg # of iterations = 3.0
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total cpu time spent up to now is 1.1 secs
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total energy = -30.54654039 Ry
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estimated scf accuracy < 3.13324304 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 = 1.00E-02, avg # of iterations = 2.0
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total cpu time spent up to now is 1.3 secs
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total energy = -30.59999015 Ry
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estimated scf accuracy < 0.56695142 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 = 7.09E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 1.5 secs
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total energy = -30.59201837 Ry
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estimated scf accuracy < 0.15877030 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 = 1.98E-03, avg # of iterations = 1.0
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negative rho (up, down): 2.845E-05 0.000E+00
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total cpu time spent up to now is 1.7 secs
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total energy = -30.56625744 Ry
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estimated scf accuracy < 0.06325253 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 = 7.91E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 1.9 secs
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total energy = -30.50233338 Ry
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estimated scf accuracy < 1.43955982 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 = 7.91E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 2.0 secs
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total energy = -30.59185199 Ry
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estimated scf accuracy < 0.00591367 Ry
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iteration # 8 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.39E-05, avg # of iterations = 7.0
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total cpu time spent up to now is 2.2 secs
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total energy = -30.59099841 Ry
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estimated scf accuracy < 0.01687248 Ry
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iteration # 9 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.39E-05, avg # of iterations = 1.0
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total cpu time spent up to now is 2.4 secs
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total energy = -30.59111404 Ry
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estimated scf accuracy < 0.01209830 Ry
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iteration # 10 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.39E-05, avg # of iterations = 1.0
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total cpu time spent up to now is 2.6 secs
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total energy = -30.59009821 Ry
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estimated scf accuracy < 0.01213540 Ry
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iteration # 11 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.39E-05, avg # of iterations = 1.0
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total cpu time spent up to now is 2.8 secs
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total energy = -30.59011569 Ry
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estimated scf accuracy < 0.00944336 Ry
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iteration # 12 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.39E-05, avg # of iterations = 1.0
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total cpu time spent up to now is 3.0 secs
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total energy = -30.59018327 Ry
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estimated scf accuracy < 0.00933616 Ry
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iteration # 13 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.39E-05, avg # of iterations = 1.0
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total cpu time spent up to now is 3.2 secs
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total energy = -30.58909606 Ry
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estimated scf accuracy < 0.00935965 Ry
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iteration # 14 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.39E-05, avg # of iterations = 1.0
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total cpu time spent up to now is 3.3 secs
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total energy = -30.58885290 Ry
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estimated scf accuracy < 0.00638075 Ry
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iteration # 15 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.39E-05, avg # of iterations = 1.0
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negative rho (up, down): 1.311E-03 0.000E+00
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total cpu time spent up to now is 3.5 secs
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total energy = -30.58704374 Ry
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estimated scf accuracy < 0.00559597 Ry
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iteration # 16 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.99E-05, avg # of iterations = 2.0
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negative rho (up, down): 1.411E-03 0.000E+00
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total cpu time spent up to now is 3.7 secs
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total energy = -30.58788220 Ry
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estimated scf accuracy < 0.00004173 Ry
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iteration # 17 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.22E-07, avg # of iterations = 12.0
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negative rho (up, down): 1.369E-03 0.000E+00
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total cpu time spent up to now is 3.9 secs
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total energy = -30.58793096 Ry
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estimated scf accuracy < 0.00004272 Ry
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iteration # 18 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.22E-07, avg # of iterations = 1.0
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negative rho (up, down): 1.366E-03 0.000E+00
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total cpu time spent up to now is 4.1 secs
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total energy = -30.58793018 Ry
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estimated scf accuracy < 0.00001199 Ry
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iteration # 19 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.50E-07, avg # of iterations = 2.0
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negative rho (up, down): 1.380E-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 = -30.58793171 Ry
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estimated scf accuracy < 0.00000337 Ry
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iteration # 20 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.21E-08, avg # of iterations = 2.0
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negative rho (up, down): 1.380E-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 = -30.58793189 Ry
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estimated scf accuracy < 0.00000239 Ry
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iteration # 21 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.98E-08, avg # of iterations = 3.0
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negative rho (up, down): 1.413E-03 0.000E+00
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total cpu time spent up to now is 4.7 secs
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total energy = -30.58793090 Ry
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estimated scf accuracy < 0.00000459 Ry
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iteration # 22 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.98E-08, avg # of iterations = 2.0
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negative rho (up, down): 1.414E-03 0.000E+00
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total cpu time spent up to now is 4.9 secs
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total energy = -30.58793215 Ry
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estimated scf accuracy < 0.00000053 Ry
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iteration # 23 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.61E-09, avg # of iterations = 2.0
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negative rho (up, down): 1.418E-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 = -30.58793212 Ry
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estimated scf accuracy < 0.00000067 Ry
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iteration # 24 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.61E-09, avg # of iterations = 1.0
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negative rho (up, down): 1.415E-03 0.000E+00
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total cpu time spent up to now is 5.3 secs
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total energy = -30.58793208 Ry
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estimated scf accuracy < 0.00000018 Ry
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iteration # 25 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.24E-09, avg # of iterations = 3.0
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negative rho (up, down): 1.414E-03 0.000E+00
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total cpu time spent up to now is 5.5 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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-17.2862 -8.5695 -3.4822 -2.0108 -1.5484 1.9817 2.2000
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highest occupied, lowest unoccupied level (ev): -2.0108 -1.5484
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! total energy = -30.58793212 Ry
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total all-electron energy = -111.886733 Ry
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estimated scf accuracy < 2.5E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -36.19397127 Ry
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hartree contribution = 20.56027068 Ry
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xc contribution = -7.40239280 Ry
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ewald contribution = 0.75868862 Ry
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one-center paw contrib. = -8.31052735 Ry
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charge density inside the Wigner-Seitz cell: 8.00000000
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reference position (x0): 0.00000000 0.00000000 0.28571429 bohr
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Dipole moments (with respect to x0):
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Elect -0.0000 0.0000 0.8136 au (Ha), -0.0001 0.0001 2.0681 Debye
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Ionic 0.0000 0.0000 0.0000 au (Ha), 0.0000 0.0000 0.0000 Debye
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Total -0.0000 0.0000 0.8136 au (Ha), -0.0001 0.0001 2.0681 Debye
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Electrons quadrupole moment -31.23996474 a.u. (Ha)
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Ions quadrupole moment 5.42857143 a.u. (Ha)
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Total quadrupole moment -25.81139331 a.u. (Ha)
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********* MAKOV-PAYNE CORRECTION *********
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Makov-Payne correction with Madelung constant = 2.8373
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Makov-Payne correction 0.23644167 Ry = 3.217 eV (1st order, 1/a0)
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-0.06096380 Ry = -0.829 eV (2nd order, 1/a0^3)
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0.17547787 Ry = 2.387 eV (total)
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! Total+Makov-Payne energy = -30.41245425 Ry
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Corrected vacuum level = -4.28396452 eV
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convergence has been achieved in 25 iterations
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Writing all to output data dir ./pwscf.save/
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init_run : 0.63s CPU 0.64s WALL ( 1 calls)
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electrons : 4.72s CPU 4.74s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.06s CPU 0.07s WALL ( 1 calls)
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potinit : 0.12s CPU 0.13s WALL ( 1 calls)
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hinit0 : 0.42s CPU 0.43s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.64s CPU 0.64s WALL ( 25 calls)
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sum_band : 0.56s CPU 0.56s WALL ( 25 calls)
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v_of_rho : 1.15s CPU 1.16s WALL ( 26 calls)
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newd : 0.31s CPU 0.31s WALL ( 26 calls)
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PAW_pot : 2.00s CPU 2.00s WALL ( 26 calls)
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mix_rho : 0.17s CPU 0.17s WALL ( 25 calls)
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Called by c_bands:
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init_us_2 : 0.04s CPU 0.04s WALL ( 51 calls)
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init_us_2:cp : 0.04s CPU 0.04s WALL ( 51 calls)
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regterg : 0.58s CPU 0.58s WALL ( 25 calls)
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Called by *egterg:
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rdiaghg : 0.00s CPU 0.00s WALL ( 86 calls)
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h_psi : 0.52s CPU 0.52s WALL ( 87 calls)
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s_psi : 0.01s CPU 0.01s WALL ( 87 calls)
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g_psi : 0.01s CPU 0.01s WALL ( 61 calls)
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Called by h_psi:
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h_psi:calbec : 0.03s CPU 0.03s WALL ( 87 calls)
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vloc_psi : 0.48s CPU 0.48s WALL ( 87 calls)
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add_vuspsi : 0.01s CPU 0.01s WALL ( 87 calls)
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General routines
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calbec : 0.04s CPU 0.04s WALL ( 112 calls)
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fft : 0.29s CPU 0.29s WALL ( 234 calls)
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ffts : 0.03s CPU 0.03s WALL ( 25 calls)
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fftw : 0.41s CPU 0.41s WALL ( 616 calls)
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Parallel routines
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PWSCF : 5.44s CPU 5.47s WALL
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This run was terminated on: 10:33:21 9Jun2023
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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