mirror of https://gitlab.com/QEF/q-e.git
[skip ci] add test for pbe noncolin magnetic case
modified: jobconfig new file: pw_noncolin/benchmark.out.git.inp=noncolin-pbe.in new file: pw_noncolin/noncolin-pbe.in
This commit is contained in:
Pietro Delugas
parent
94092d5def
commit
ca812c0fac
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@ -24,7 +24,7 @@ inputs_args = ('metal.in' ,''), ('metal-2.in' ,''), ('metal-fermi_dirac.in' ,'')
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[pw_noncolin/]
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program = PW
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inputs_args = ('noncolin.in' ,''), ('noncolin-1.in' ,''), ('noncolin-2.in' ,''), ('noncolin-cg.in' ,''), ('noncolin-constrain_angle.in' ,''), ('noncolin-constrain_atomic.in' ,''), ('noncolin-constrain_total.in' ,''), ('noncolin-hyb.in' ,'')
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inputs_args = ('noncolin.in' ,''), ('noncolin-1.in' ,''), ('noncolin-2.in' ,''), ('noncolin-cg.in' ,''), ('noncolin-constrain_angle.in' ,''), ('noncolin-constrain_atomic.in' ,''), ('noncolin-constrain_total.in' ,''), ('noncolin-hyb.in' ,''), ('noncolin-pbe.in','')
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[pw_pawatom/]
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program = PW
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@ -0,0 +1,463 @@
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Program PWSCF v.6.4.1 starts on 2Nov2019 at 21:15: 5
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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Waiting for input...
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Reading input from standard input
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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file Fe.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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Fixed quantization axis for GGA: 1.000000 0.000000 0.000000
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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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 76 38 13 841 301 62
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Max 77 39 14 842 302 63
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Sum 307 155 55 3367 1205 249
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bravais-lattice index = 3
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lattice parameter (alat) = 5.2170 a.u.
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unit-cell volume = 70.9958 (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 = 8.00
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number of Kohn-Sham states= 16
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 200.0000 Ry
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convergence threshold = 1.0E-08
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mixing beta = 0.2000
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number of iterations used = 8 plain mixing
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Exchange-correlation= SLA PW PBE PBE
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( 1 4 3 4 0 0 0)
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Noncollinear calculation without spin-orbit
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celldm(1)= 5.217000 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) = ( 0.500000 0.500000 0.500000 )
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a(2) = ( -0.500000 0.500000 0.500000 )
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a(3) = ( -0.500000 -0.500000 0.500000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 1.000000 )
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b(2) = ( -1.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 -1.000000 1.000000 )
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PseudoPot. # 1 for Fe read from file:
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/home/pietro/repositories/q-e_gitlab/test-suite/..//pseudo/Fe.pbe-nd-rrkjus.UPF
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MD5 check sum: 3cae1d5f116da51a7024c0f8e103d580
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Pseudo is Ultrasoft + core correction, Zval = 8.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 957 points, 6 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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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Fe 8.00 55.84700 Fe( 1.00)
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16 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 22 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0270270
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k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0540541
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k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0540541
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k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0540541
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k( 5) = ( 0.0625000 0.0625000 0.5625000), wk = 0.0540541
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k( 6) = ( 0.0625000 0.0625000 0.6875000), wk = 0.0540541
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k( 7) = ( 0.0625000 0.0625000 0.8125000), wk = 0.0540541
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k( 8) = ( 0.0625000 0.0625000 0.9375000), wk = 0.0810811
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k( 9) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0270270
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k( 10) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0540541
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k( 11) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0540541
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k( 12) = ( 0.1875000 0.0625000 0.0625000), wk = 0.0270270
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k( 13) = ( 0.3125000 0.0625000 0.0625000), wk = 0.0270270
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k( 14) = ( 0.4375000 0.0625000 0.0625000), wk = 0.0270270
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k( 15) = ( 0.5625000 0.0625000 0.0625000), wk = 0.0270270
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k( 16) = ( 0.6875000 0.0625000 0.0625000), wk = 0.0270270
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k( 17) = ( 0.8125000 0.0625000 0.0625000), wk = 0.0270270
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k( 18) = ( 0.1875000 0.1875000 0.0625000), wk = 0.0540541
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k( 19) = ( 0.1875000 0.3125000 0.0625000), wk = 0.0540541
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k( 20) = ( 0.3125000 0.0625000 0.1875000), wk = 0.0540541
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k( 21) = ( 0.1875000 0.4375000 0.0625000), wk = 0.0540541
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k( 22) = ( 0.4375000 0.0625000 0.1875000), wk = 0.0540541
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Dense grid: 3367 G-vectors FFT dimensions: ( 24, 24, 24)
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Smooth grid: 1205 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 5.76 MB
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Estimated total dynamical RAM > 23.04 MB
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Generating pointlists ...
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new r_m : 0.3572 (alat units) 1.8637 (a.u.) for type 1
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Check: negative core charge= -0.000014
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Initial potential from superposition of free atoms
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starting charge 7.99937, renormalised to 8.00000
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.666930
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magnetization : 3.333465 0.000000 0.000000
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magnetization/charge: 0.500000 0.000000 0.000000
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polar coord.: r, theta, phi [deg] : 3.333465 90.000000 0.000000
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==============================================================================
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Starting wfcs are 12 randomized atomic wfcs + 4 random wfcs
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total cpu time spent up to now is 0.7 secs
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 4.5
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total cpu time spent up to now is 1.0 secs
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total energy = -55.92298455 Ry
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Harris-Foulkes estimate = -55.96033530 Ry
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estimated scf accuracy < 0.18186669 Ry
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total magnetization = 3.20 0.00 -0.00 Bohr mag/cell
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absolute magnetization = 3.20 Bohr mag/cell
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iteration # 2 ecut= 25.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 2.27E-03, avg # of iterations = 1.0
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total cpu time spent up to now is 1.2 secs
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total energy = -55.91677376 Ry
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Harris-Foulkes estimate = -55.93158195 Ry
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estimated scf accuracy < 0.05934499 Ry
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total magnetization = 3.30 0.00 -0.00 Bohr mag/cell
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absolute magnetization = 3.30 Bohr mag/cell
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iteration # 3 ecut= 25.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 7.42E-04, 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 = -55.93682237 Ry
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Harris-Foulkes estimate = -55.92901715 Ry
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estimated scf accuracy < 0.00463870 Ry
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total magnetization = 3.41 -0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.41 Bohr mag/cell
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iteration # 4 ecut= 25.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 5.80E-05, avg # of iterations = 4.3
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total cpu time spent up to now is 1.8 secs
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total energy = -55.93872798 Ry
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Harris-Foulkes estimate = -55.93799991 Ry
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estimated scf accuracy < 0.00081267 Ry
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total magnetization = 3.45 0.00 -0.00 Bohr mag/cell
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absolute magnetization = 3.45 Bohr mag/cell
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iteration # 5 ecut= 25.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 1.02E-05, avg # of iterations = 3.8
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total cpu time spent up to now is 2.1 secs
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total energy = -55.93926471 Ry
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Harris-Foulkes estimate = -55.93910259 Ry
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estimated scf accuracy < 0.00007742 Ry
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total magnetization = 3.46 0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.47 Bohr mag/cell
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iteration # 6 ecut= 25.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 9.68E-07, avg # of iterations = 2.8
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total cpu time spent up to now is 2.3 secs
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total energy = -55.93932465 Ry
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Harris-Foulkes estimate = -55.93928137 Ry
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estimated scf accuracy < 0.00003377 Ry
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total magnetization = 3.47 0.00 -0.00 Bohr mag/cell
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absolute magnetization = 3.47 Bohr mag/cell
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iteration # 7 ecut= 25.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 4.22E-07, avg # of iterations = 2.1
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total cpu time spent up to now is 2.6 secs
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total energy = -55.93937638 Ry
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Harris-Foulkes estimate = -55.93933631 Ry
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estimated scf accuracy < 0.00000125 Ry
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total magnetization = 3.47 0.00 -0.00 Bohr mag/cell
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absolute magnetization = 3.48 Bohr mag/cell
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iteration # 8 ecut= 25.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 1.56E-08, avg # of iterations = 3.6
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total cpu time spent up to now is 2.9 secs
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total energy = -55.93940251 Ry
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Harris-Foulkes estimate = -55.93937691 Ry
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estimated scf accuracy < 0.00000052 Ry
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total magnetization = 3.47 -0.00 0.00 Bohr mag/cell
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absolute magnetization = 3.48 Bohr mag/cell
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iteration # 9 ecut= 25.00 Ry beta= 0.20
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Davidson diagonalization with overlap
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ethr = 6.51E-09, avg # of iterations = 2.2
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==============================================================================
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atom number 1 relative position : 0.0000 0.0000 0.0000
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charge : 6.405375
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magnetization : 3.359704 0.000000 -0.000000
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magnetization/charge: 0.524513 0.000000 -0.000000
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polar coord.: r, theta, phi [deg] : 3.359704 90.000000 0.000000
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==============================================================================
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total cpu time spent up to now is 3.1 secs
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End of self-consistent calculation
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k = 0.0625 0.0625 0.0625 ( 141 PWs) bands (ev):
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6.1266 6.8373 11.8884 11.8884 12.1117 13.7678 13.7678 15.5894
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15.5894 15.8556 17.2871 17.2872 39.1995 39.1995 39.6824 39.6825
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k = 0.0625 0.0625 0.1875 ( 148 PWs) bands (ev):
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6.7904 7.5122 11.7953 11.8747 12.4074 13.4752 13.9043 15.4453
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15.5080 16.1808 16.9151 17.4680 36.6975 37.4526 38.2843 39.0900
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k = 0.0625 0.0625 0.3125 ( 152 PWs) bands (ev):
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7.9854 8.7604 11.8347 11.8789 12.8215 12.9642 14.1626 15.3421
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15.4192 16.3296 16.6405 17.7503 34.2882 35.3458 35.9081 37.0883
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k = 0.0625 0.0625 0.4375 ( 156 PWs) bands (ev):
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9.3485 10.3337 11.7486 12.0582 12.5616 13.3115 14.7166 14.7945
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15.5894 16.0806 17.1986 18.1269 32.1451 33.1339 33.5404 34.5309
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k = 0.0625 0.0625 0.5625 ( 148 PWs) bands (ev):
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10.2298 11.1400 11.7345 12.4138 12.7929 13.8011 13.8913 15.9621
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16.1585 16.4018 17.7642 18.9589 30.0223 30.5109 31.6573 32.0509
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k = 0.0625 0.0625 0.6875 ( 146 PWs) bands (ev):
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10.2921 10.4532 12.3543 12.9339 13.0240 13.3785 14.2471 16.5504
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17.0822 18.2850 18.7130 20.7866 27.8597 28.1548 29.4929 29.6932
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k = 0.0625 0.0625 0.8125 ( 144 PWs) bands (ev):
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9.9198 9.9305 12.2546 12.3725 13.6282 14.0757 14.5510 17.3945
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17.9627 18.6516 21.9127 23.4937 25.9787 26.2578 27.4321 27.6539
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k = 0.0625 0.0625 0.9375 ( 143 PWs) bands (ev):
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9.6328 9.6328 12.0268 12.0268 14.2575 14.5899 14.5899 18.2322
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18.6906 18.6906 24.8369 24.8369 25.2262 26.0681 26.0681 26.4453
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k = 0.0625 0.1875 0.1875 ( 151 PWs) bands (ev):
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7.3992 8.1518 11.5375 11.7967 12.8782 13.5477 13.8278 15.1235
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15.2688 16.6969 17.0698 17.3769 34.3870 35.5006 37.1740 37.8635
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k = 0.0625 0.1875 0.3125 ( 152 PWs) bands (ev):
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8.4364 9.3143 11.3991 11.8086 13.3085 13.4353 14.0466 14.8953
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14.9978 16.8468 17.3075 17.6259 31.5847 32.9852 35.3551 36.2337
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k = 0.0625 0.1875 0.4375 ( 153 PWs) bands (ev):
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9.4844 10.7334 11.4311 11.8385 13.1082 13.8995 14.5046 14.7664
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15.0044 16.6682 17.8136 18.1588 29.0207 30.6648 33.0313 34.2309
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k = 0.1875 0.0625 0.0625 ( 148 PWs) bands (ev):
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6.7904 7.5122 11.7953 11.8747 12.4074 13.4752 13.9043 15.4453
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15.5080 16.1808 16.9151 17.4680 36.6975 37.4526 38.2843 39.0900
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k = 0.3125 0.0625 0.0625 ( 152 PWs) bands (ev):
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7.9854 8.7604 11.8347 11.8789 12.8215 12.9642 14.1626 15.3421
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15.4192 16.3296 16.6405 17.7503 34.2882 35.3458 35.9081 37.0883
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k = 0.4375 0.0625 0.0625 ( 156 PWs) bands (ev):
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9.3485 10.3337 11.7486 12.0582 12.5616 13.3115 14.7166 14.7945
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15.5894 16.0806 17.1986 18.1269 32.1451 33.1339 33.5404 34.5309
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k = 0.5625 0.0625 0.0625 ( 148 PWs) bands (ev):
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10.2298 11.1400 11.7345 12.4138 12.7929 13.8011 13.8913 15.9621
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16.1585 16.4018 17.7641 18.9589 30.0223 30.5109 31.6573 32.0509
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k = 0.6875 0.0625 0.0625 ( 146 PWs) bands (ev):
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10.2921 10.4532 12.3543 12.9339 13.0240 13.3785 14.2471 16.5504
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17.0823 18.2850 18.7130 20.7866 27.8597 28.1548 29.4929 29.6932
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k = 0.8125 0.0625 0.0625 ( 144 PWs) bands (ev):
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9.9198 9.9305 12.2546 12.3725 13.6282 14.0757 14.5510 17.3945
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17.9627 18.6516 21.9127 23.4937 25.9787 26.2578 27.4321 27.6539
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k = 0.1875 0.1875 0.0625 ( 151 PWs) bands (ev):
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7.3992 8.1518 11.5375 11.7967 12.8782 13.5477 13.8278 15.1235
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15.2688 16.6969 17.0698 17.3769 34.3870 35.5005 37.1740 37.8635
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k = 0.1875 0.3125 0.0625 ( 152 PWs) bands (ev):
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8.4364 9.3143 11.3991 11.8086 13.3085 13.4354 14.0466 14.8953
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14.9978 16.8468 17.3075 17.6259 31.5847 32.9852 35.3551 36.2337
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|
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k = 0.3125 0.0625 0.1875 ( 152 PWs) bands (ev):
|
||||
|
||||
8.4364 9.3143 11.3991 11.8086 13.3085 13.4354 14.0466 14.8953
|
||||
14.9978 16.8468 17.3075 17.6259 31.5846 32.9852 35.3551 36.2337
|
||||
|
||||
k = 0.1875 0.4375 0.0625 ( 153 PWs) bands (ev):
|
||||
|
||||
9.4844 10.7334 11.4311 11.8385 13.1082 13.8995 14.5046 14.7664
|
||||
15.0044 16.6682 17.8136 18.1588 29.0207 30.6648 33.0313 34.2309
|
||||
|
||||
k = 0.4375 0.0625 0.1875 ( 153 PWs) bands (ev):
|
||||
|
||||
9.4844 10.7334 11.4311 11.8385 13.1082 13.8995 14.5046 14.7664
|
||||
15.0044 16.6682 17.8136 18.1588 29.0207 30.6648 33.0313 34.2309
|
||||
|
||||
the Fermi energy is 15.4006 ev
|
||||
|
||||
! total energy = -55.93944565 Ry
|
||||
Harris-Foulkes estimate = -55.93940263 Ry
|
||||
estimated scf accuracy < 2.4E-09 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 9.20194523 Ry
|
||||
hartree contribution = 6.18133996 Ry
|
||||
xc contribution = -26.68129347 Ry
|
||||
ewald contribution = -44.64461207 Ry
|
||||
smearing contrib. (-TS) = 0.00317469 Ry
|
||||
|
||||
total magnetization = 3.47 0.00 -0.00 Bohr mag/cell
|
||||
absolute magnetization = 3.48 Bohr mag/cell
|
||||
|
||||
convergence has been achieved in 9 iterations
|
||||
|
||||
|
||||
Computing stress (Cartesian axis) and pressure
|
||||
|
||||
Message from routine stres:
|
||||
noncollinear stress + GGA not implemented
|
||||
|
||||
Writing output data file ./pwscf.save/
|
||||
|
||||
init_run : 0.17s CPU 0.19s WALL ( 1 calls)
|
||||
electrons : 2.14s CPU 2.43s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.05s CPU 0.06s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
hinit0 : 0.09s CPU 0.10s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 1.66s CPU 1.89s WALL ( 9 calls)
|
||||
sum_band : 0.34s CPU 0.36s WALL ( 9 calls)
|
||||
v_of_rho : 0.10s CPU 0.11s WALL ( 10 calls)
|
||||
newd : 0.04s CPU 0.05s WALL ( 10 calls)
|
||||
mix_rho : 0.01s CPU 0.01s WALL ( 9 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.01s CPU 0.01s WALL ( 418 calls)
|
||||
cegterg : 1.63s CPU 1.86s WALL ( 198 calls)
|
||||
|
||||
Called by sum_band:
|
||||
sum_band:bec : 0.02s CPU 0.02s WALL ( 198 calls)
|
||||
addusdens : 0.10s CPU 0.11s WALL ( 9 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.83s CPU 0.95s WALL ( 802 calls)
|
||||
s_psi : 0.04s CPU 0.05s WALL ( 802 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 582 calls)
|
||||
cdiaghg : 0.53s CPU 0.60s WALL ( 780 calls)
|
||||
|
||||
Called by h_psi:
|
||||
h_psi:calbec : 0.05s CPU 0.06s WALL ( 802 calls)
|
||||
vloc_psi : 0.73s CPU 0.83s WALL ( 802 calls)
|
||||
add_vuspsi : 0.05s CPU 0.06s WALL ( 802 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.07s CPU 0.08s WALL ( 1000 calls)
|
||||
fft : 0.04s CPU 0.04s WALL ( 356 calls)
|
||||
ffts : 0.00s CPU 0.00s WALL ( 76 calls)
|
||||
fftw : 0.70s CPU 0.79s WALL ( 38832 calls)
|
||||
interpolate : 0.01s CPU 0.01s WALL ( 40 calls)
|
||||
|
||||
Parallel routines
|
||||
fft_scatt_xy : 0.12s CPU 0.13s WALL ( 39264 calls)
|
||||
fft_scatt_yz : 0.28s CPU 0.32s WALL ( 39264 calls)
|
||||
|
||||
PWSCF : 2.81s CPU 3.14s WALL
|
||||
|
||||
|
||||
This run was terminated on: 21:15: 8 2Nov2019
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -0,0 +1,34 @@
|
|||
&control
|
||||
calculation='scf'
|
||||
tstress=.true.
|
||||
/
|
||||
&system
|
||||
ibrav = 3, celldm(1) =5.217, nat= 1, ntyp= 1,
|
||||
ecutwfc = 25.0,ecutrho = 200.0,
|
||||
occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05
|
||||
noncolin = .true.
|
||||
starting_magnetization(1) = 0.5
|
||||
angle1(1) = 90.0
|
||||
angle2(1) = 0.0
|
||||
/
|
||||
&electrons
|
||||
mixing_beta = 0.2
|
||||
conv_thr=1.0e-8
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Fe 55.847 Fe.pbe-nd-rrkjus.UPF
|
||||
ATOMIC_POSITIONS (alat)
|
||||
Fe 0.0 0.0 0.0
|
||||
K_POINTS
|
||||
11
|
||||
0.0625000 0.0625000 0.0625000 1.00
|
||||
0.0625000 0.0625000 0.1875000 3.00
|
||||
0.0625000 0.0625000 0.3125000 3.00
|
||||
0.0625000 0.0625000 0.4375000 3.00
|
||||
0.0625000 0.0625000 0.5625000 3.00
|
||||
0.0625000 0.0625000 0.6875000 3.00
|
||||
0.0625000 0.0625000 0.8125000 3.00
|
||||
0.0625000 0.0625000 0.9375000 3.00
|
||||
0.0625000 0.1875000 0.1875000 3.00
|
||||
0.0625000 0.1875000 0.3125000 6.00
|
||||
0.0625000 0.1875000 0.4375000 6.00
|
||||
Loading…
Reference in New Issue