mirror of https://gitlab.com/QEF/q-e.git
274 lines
9.9 KiB
Plaintext
274 lines
9.9 KiB
Plaintext
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Program PWSCF v.4.1 starts on 9Sep2009 at 15:30:53
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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 acknowledge
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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/wiki/index.php/Citing_Quantum-ESPRESSO
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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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Waiting for input...
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file N.pbe-paw_kj.UPF: wavefunction(s) 2P renormalized
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gamma-point specific algorithms are used
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Message from routine setup:
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the system is metallic, specify occupations
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bravais-lattice index = 1
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lattice parameter (a_0) = 12.0000 a.u.
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unit-cell volume = 1728.0000 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 5.00 (up: 4.00, down: 1.00)
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number of Kohn-Sham states= 4
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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 (1434)
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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 a_0)
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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/a_0)
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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 N.pbe-paw_kj.UPF
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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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atomic species valence mass pseudopotential
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N 5.00 1.00000 N( 1.00)
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Starting magnetic structure
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atomic species magnetization
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N 0.000
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48 Sym.Ops. (with inversion)
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Cartesian axes
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site n. atom positions (a_0 units)
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1 N tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 2
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
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k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
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G cutoff = 437.7075 ( 19201 G-vectors) FFT grid: ( 45, 45, 45)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.15 Mb ( 2401, 4)
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NL pseudopotentials 0.29 Mb ( 2401, 8)
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Each V/rho on FFT grid 2.78 Mb ( 91125, 2)
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Each G-vector array 0.15 Mb ( 19201)
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G-vector shells 0.00 Mb ( 368)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.29 Mb ( 2401, 16)
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Each subspace H/S matrix 0.00 Mb ( 16, 16)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
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Arrays for rho mixing 11.12 Mb ( 91125, 8)
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alpha, beta MT = 2.00000000000000 0.250000000000000
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Check: negative/imaginary core charge= -0.000005 0.000000
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Initial potential from superposition of free atoms
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starting charge 4.99999, renormalised to 5.00000
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negative rho (up, down): 0.126E-05 0.126E-05
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Starting wfc are 4 atomic wfcs
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total cpu time spent up to now is 1.01 secs
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per-process dynamical memory: 21.4 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 = 1.0
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negative rho (up, down): 0.854E-04 0.158E-03
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total cpu time spent up to now is 1.46 secs
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total energy = -27.79894186 Ry
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Harris-Foulkes estimate = -27.59737527 Ry
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estimated scf accuracy < 0.11031304 Ry
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total magnetization = 3.00 Bohr mag/cell
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absolute magnetization = 3.00 Bohr mag/cell
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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 = 2.21E-03, avg # of iterations = 1.0
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negative rho (up, down): 0.200E-03 0.659E-03
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total cpu time spent up to now is 1.89 secs
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total energy = -27.82554173 Ry
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Harris-Foulkes estimate = -27.80281123 Ry
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estimated scf accuracy < 0.01571479 Ry
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total magnetization = 3.00 Bohr mag/cell
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absolute magnetization = 3.00 Bohr mag/cell
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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 = 3.14E-04, avg # of iterations = 1.5
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negative rho (up, down): 0.202E-03 0.578E-03
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total cpu time spent up to now is 2.33 secs
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total energy = -27.82653907 Ry
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Harris-Foulkes estimate = -27.82678537 Ry
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estimated scf accuracy < 0.00042203 Ry
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total magnetization = 3.00 Bohr mag/cell
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absolute magnetization = 3.00 Bohr mag/cell
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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 = 8.44E-06, avg # of iterations = 2.0
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negative rho (up, down): 0.241E-03 0.520E-03
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total cpu time spent up to now is 2.79 secs
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total energy = -27.82662058 Ry
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Harris-Foulkes estimate = -27.82661478 Ry
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estimated scf accuracy < 0.00000312 Ry
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total magnetization = 3.00 Bohr mag/cell
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absolute magnetization = 3.00 Bohr mag/cell
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iteration # 5 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.24E-08, avg # of iterations = 2.5
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negative rho (up, down): 0.241E-03 0.522E-03
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total cpu time spent up to now is 3.26 secs
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total energy = -27.82662305 Ry
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Harris-Foulkes estimate = -27.82662346 Ry
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estimated scf accuracy < 0.00000076 Ry
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total magnetization = 3.00 Bohr mag/cell
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absolute magnetization = 3.00 Bohr mag/cell
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iteration # 6 ecut= 30.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.52E-08, avg # of iterations = 2.0
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negative rho (up, down): 0.242E-03 0.521E-03
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total cpu time spent up to now is 3.68 secs
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End of self-consistent calculation
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------ SPIN UP ------------
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k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
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-19.8776 -8.2463 -8.2463 -8.2463
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
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-15.2899 -4.0718 -4.0718 -4.0718
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! total energy = -27.82662328 Ry
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Harris-Foulkes estimate = -27.82662328 Ry
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estimated scf accuracy < 0.00000006 Ry
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total all-electron energy = -109.125425 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -30.96977215 Ry
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hartree contribution = 16.58300952 Ry
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xc contribution = -5.12489959 Ry
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ewald contribution = -0.00000003 Ry
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one-center paw contrib. = -8.31496102 Ry
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total magnetization = 3.00 Bohr mag/cell
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absolute magnetization = 3.00 Bohr mag/cell
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convergence has been achieved in 6 iterations
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Writing output data file pwscf.save
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PWSCF : 3.77s CPU time, 3.88s wall time
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init_run : 0.79s CPU
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electrons : 2.67s CPU
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Called by init_run:
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wfcinit : 0.01s CPU
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potinit : 0.30s CPU
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Called by electrons:
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c_bands : 0.24s CPU ( 6 calls, 0.040 s avg)
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sum_band : 0.36s CPU ( 6 calls, 0.060 s avg)
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v_of_rho : 1.08s CPU ( 7 calls, 0.155 s avg)
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newd : 0.18s CPU ( 7 calls, 0.026 s avg)
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mix_rho : 0.10s CPU ( 6 calls, 0.017 s avg)
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Called by c_bands:
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init_us_2 : 0.02s CPU ( 26 calls, 0.001 s avg)
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regterg : 0.22s CPU ( 12 calls, 0.018 s avg)
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Called by *egterg:
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h_psi : 0.20s CPU ( 34 calls, 0.006 s avg)
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s_psi : 0.00s CPU ( 34 calls, 0.000 s avg)
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g_psi : 0.01s CPU ( 20 calls, 0.000 s avg)
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rdiaghg : 0.00s CPU ( 32 calls, 0.000 s avg)
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Called by h_psi:
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add_vuspsi : 0.00s CPU ( 34 calls, 0.000 s avg)
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General routines
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calbec : 0.00s CPU ( 46 calls, 0.000 s avg)
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cft3 : 0.38s CPU ( 160 calls, 0.002 s avg)
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cft3s : 0.19s CPU ( 154 calls, 0.001 s avg)
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davcio : 0.00s CPU ( 38 calls, 0.000 s avg)
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PAW routines
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PAW_pot : 0.90s CPU ( 7 calls, 0.129 s avg)
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PAW_ddot : 0.03s CPU ( 36 calls, 0.001 s avg)
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PAW_symme : 0.00s CPU ( 7 calls, 0.000 s avg)
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