mirror of https://gitlab.com/QEF/q-e.git
565 lines
22 KiB
Plaintext
565 lines
22 KiB
Plaintext
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Program PHONON v.7.4 starts on 9Nov2024 at 0:30:19
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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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Serial version
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173993 MiB available memory on the printing compute node when the environment starts
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Waiting for input...
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Reading input from standard input
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Reading xml data from directory:
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../../tempdir/ni_so.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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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 313 163 61 3527 1411 331
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Using Slab Decomposition
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Check: negative core charge= -0.000043
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Reading collected, re-writing distributed wavefunctions in ../../tempdir/
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Phonon calculation in the non-collinear magnetic case;
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please cite A. Urru and A. Dal Corso, Phys. Rev. B 100,
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045115 (2019) for the theoretical background.
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Number and degeneracy of irreps per q-point
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N xq(1) xq(2) xq(3) N irreps
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1 0.000000000 0.000000000 0.500000000 3
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No degeneracy
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Calculation of q = 0.0000000 0.0000000 0.5000000
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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 313 163 73 3527 1411 387
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Using Slab Decomposition
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Title:
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phonons of Ni at X/2
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bravais-lattice index = 2
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lattice parameter (alat) = 6.6500 a.u.
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unit-cell volume = 73.5199 (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 = 10.00
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number of Kohn-Sham states= 18
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kinetic-energy cutoff = 27.0000 Ry
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charge density cutoff = 200.0000 Ry
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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Noncollinear calculation with spin-orbit
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celldm(1)= 6.650000 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 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Ni read from file:
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../../pseudo/Ni.rel-pbe-nd-rrkjus.UPF
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MD5 check sum: fcfb7b43bd341ffe689acf079023b8ab
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Pseudo is Ultrasoft + core correction, Zval = 10.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1195 points, 10 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) = 1
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l(6) = 1
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l(7) = 2
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l(8) = 2
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l(9) = 2
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l(10) = 2
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Ni 10.00 58.69340 Ni( 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 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 256 Marzari-Vanderbilt smearing, width (Ry)= 0.0250
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Number of k-points >= 100: set verbosity='high' to print them.
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Dense grid: 3527 G-vectors FFT dimensions: ( 27, 27, 27)
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Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 40.33 MB
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Check: negative core charge= -0.000043
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The potential is recalculated from file :
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../../tempdir/_ph0/ni_so.save/charge-density
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Starting wfcs are 12 atomic + 6 random wfcs
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.00E-10, avg # of iterations = 14.1
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total cpu time spent up to now is 8.0 secs
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End of band structure calculation
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Number of k-points >= 100: set verbosity='high' to print the bands.
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the Fermi energy is 14.2894 ev
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Writing config to output data dir ../../tempdir/_ph0/ni_so.save/ :
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XML data file
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Fixed quantization axis for GGA: 1.000000 0.000000 -0.000000
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phonons of Ni at X/2
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bravais-lattice index = 2
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lattice parameter (alat) = 6.6500 a.u.
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unit-cell volume = 73.5199 (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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kinetic-energy cut-off = 27.0000 Ry
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charge density cut-off = 200.0000 Ry
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convergence threshold = 1.0E-20
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beta = 0.7000
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number of iterations used = 12
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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Noncollinear calculation with spin-orbit
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celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000
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celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.5000 0.0000 0.5000 )
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a(2) = ( 0.0000 0.5000 0.5000 )
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a(3) = ( -0.5000 0.5000 0.0000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.0000 -1.0000 1.0000 )
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b(2) = ( 1.0000 1.0000 1.0000 )
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b(3) = ( -1.0000 1.0000 -1.0000 )
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Atoms inside the unit cell:
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Cartesian axes
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site n. atom mass positions (alat units)
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1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 )
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Computing dynamical matrix for
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q = ( 0.0000000 0.0000000 0.5000000 )
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4 Sym.Ops. (no q -> -q+G )
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G cutoff = 224.0338 ( 3527 G-vectors) FFT grid: ( 27, 27, 27)
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G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15)
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number of k points= 256 Marzari-Vanderbilt smearing, width (Ry)= 0.0250
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PseudoPot. # 1 for Ni read from file:
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../../pseudo/Ni.rel-pbe-nd-rrkjus.UPF
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MD5 check sum: fcfb7b43bd341ffe689acf079023b8ab
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Pseudo is Ultrasoft + core correction, Zval = 10.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1195 points, 10 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) = 1
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l(6) = 1
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l(7) = 2
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l(8) = 2
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l(9) = 2
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l(10) = 2
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Q(r) pseudized with 0 coefficients
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Mode symmetry, C_2v (mm2) point group:
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Atomic displacements:
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There are 3 irreducible representations
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Representation 1 1 modes - To be done
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Representation 2 1 modes - To be done
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Representation 3 1 modes - To be done
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Message from routine init_vloc:
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Interpolation table for Vloc re-allocated
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Alpha used in Ewald sum = 2.1000
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PHONON : 16.39s CPU 16.71s WALL
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Representation # 1 mode # 1
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Self-consistent Calculation
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iter # 1 total cpu time : 18.7 secs av.it.: 6.6
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.845E-02
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iter # 2 total cpu time : 20.4 secs av.it.: 9.6
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.019E+01
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iter # 3 total cpu time : 22.4 secs av.it.: 9.5
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.164E-02
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iter # 4 total cpu time : 23.9 secs av.it.: 7.7
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.049E-02
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iter # 5 total cpu time : 25.3 secs av.it.: 7.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.653E-04
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iter # 6 total cpu time : 26.7 secs av.it.: 6.4
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thresh= 1.286E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.690E-07
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iter # 7 total cpu time : 28.2 secs av.it.: 6.5
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thresh= 5.186E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.383E-10
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iter # 8 total cpu time : 29.6 secs av.it.: 6.9
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thresh= 3.063E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.227E-11
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iter # 9 total cpu time : 31.1 secs av.it.: 7.5
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thresh= 4.720E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.718E-12
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iter # 10 total cpu time : 32.6 secs av.it.: 7.3
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thresh= 2.172E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.828E-13
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iter # 11 total cpu time : 34.2 secs av.it.: 7.7
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thresh= 5.317E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.365E-14
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iter # 12 total cpu time : 35.6 secs av.it.: 6.9
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thresh= 1.834E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.388E-16
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iter # 13 total cpu time : 37.2 secs av.it.: 7.9
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thresh= 1.545E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.007E-16
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iter # 14 total cpu time : 38.7 secs av.it.: 7.2
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thresh= 1.004E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.922E-18
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iter # 15 total cpu time : 40.2 secs av.it.: 7.7
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thresh= 1.386E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.724E-19
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iter # 16 total cpu time : 41.7 secs av.it.: 7.7
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thresh= 6.102E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.715E-20
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iter # 17 total cpu time : 43.2 secs av.it.: 7.3
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thresh= 1.927E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.475E-22
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 mode # 2
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Self-consistent Calculation
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iter # 1 total cpu time : 45.4 secs av.it.: 5.2
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.867E-04
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iter # 2 total cpu time : 47.1 secs av.it.: 9.3
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thresh= 1.966E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.111E-01
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iter # 3 total cpu time : 48.7 secs av.it.: 7.8
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.593E-04
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iter # 4 total cpu time : 50.3 secs av.it.: 7.2
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thresh= 2.143E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.119E-04
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iter # 5 total cpu time : 51.6 secs av.it.: 6.5
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thresh= 2.474E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.030E-06
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iter # 6 total cpu time : 53.1 secs av.it.: 6.4
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thresh= 2.456E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.456E-08
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iter # 7 total cpu time : 54.5 secs av.it.: 7.0
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thresh= 1.567E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.699E-10
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iter # 8 total cpu time : 56.0 secs av.it.: 7.2
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thresh= 2.168E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.760E-12
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iter # 9 total cpu time : 57.7 secs av.it.: 8.7
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thresh= 1.327E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.301E-13
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iter # 10 total cpu time : 59.4 secs av.it.: 9.0
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thresh= 3.607E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.873E-14
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iter # 11 total cpu time : 61.0 secs av.it.: 7.8
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thresh= 2.622E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.944E-15
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iter # 12 total cpu time : 62.6 secs av.it.: 7.9
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thresh= 4.409E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.909E-16
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iter # 13 total cpu time : 64.3 secs av.it.: 7.9
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thresh= 1.382E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.837E-18
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iter # 14 total cpu time : 65.9 secs av.it.: 8.7
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thresh= 1.684E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.502E-19
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iter # 15 total cpu time : 67.7 secs av.it.: 8.4
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thresh= 5.002E-11 alpha_mix = 0.700 |ddv_scf|^2 = 8.524E-20
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iter # 16 total cpu time : 69.2 secs av.it.: 7.6
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thresh= 2.920E-11 alpha_mix = 0.700 |ddv_scf|^2 = 9.882E-22
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 3 mode # 3
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Self-consistent Calculation
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iter # 1 total cpu time : 71.4 secs av.it.: 4.6
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.499E-06
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iter # 2 total cpu time : 73.1 secs av.it.: 8.8
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thresh= 2.121E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.811E-08
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iter # 3 total cpu time : 74.8 secs av.it.: 8.8
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thresh= 2.610E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.648E-09
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iter # 4 total cpu time : 76.5 secs av.it.: 9.0
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thresh= 4.060E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.053E-10
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iter # 5 total cpu time : 78.2 secs av.it.: 9.2
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thresh= 1.026E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.852E-11
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iter # 6 total cpu time : 79.9 secs av.it.: 8.7
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thresh= 4.303E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.857E-13
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iter # 7 total cpu time : 81.6 secs av.it.: 8.7
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thresh= 5.345E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.520E-15
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iter # 8 total cpu time : 83.3 secs av.it.: 8.6
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thresh= 9.231E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.386E-16
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iter # 9 total cpu time : 85.0 secs av.it.: 9.0
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thresh= 3.064E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.088E-17
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iter # 10 total cpu time : 86.8 secs av.it.: 9.3
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thresh= 6.394E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.756E-18
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iter # 11 total cpu time : 88.5 secs av.it.: 9.6
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thresh= 1.938E-10 alpha_mix = 0.700 |ddv_scf|^2 = 8.397E-19
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iter # 12 total cpu time : 90.4 secs av.it.: 9.8
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thresh= 9.163E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.399E-19
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iter # 13 total cpu time : 92.3 secs av.it.: 9.8
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thresh= 3.740E-11 alpha_mix = 0.700 |ddv_scf|^2 = 1.189E-20
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iter # 14 total cpu time : 94.0 secs av.it.: 9.2
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thresh= 1.091E-11 alpha_mix = 0.700 |ddv_scf|^2 = 3.073E-22
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End of self-consistent calculation
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Convergence has been achieved
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Number of q in the star = 4
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List of q in the star:
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1 0.000000000 0.000000000 0.500000000
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2 0.000000000 -0.500000000 0.000000000
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3 0.000000000 0.500000000 0.000000000
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4 0.000000000 0.000000000 -0.500000000
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Diagonalizing the dynamical matrix
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q = ( 0.000000000 0.000000000 0.500000000 )
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**************************************************************************
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freq ( 1) = 4.501543 [THz] = 150.155320 [cm-1]
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freq ( 2) = 4.510568 [THz] = 150.456365 [cm-1]
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freq ( 3) = 6.528935 [THz] = 217.781826 [cm-1]
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**************************************************************************
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Mode symmetry, C_2v (mm2) [C_s (m) ] magnetic point group:
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freq ( 1- 1) = 150.2 [cm-1] --> B_1 D_3 S_3
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freq ( 2- 2) = 150.5 [cm-1] --> A_1 D_1 S_1
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freq ( 3- 3) = 217.8 [cm-1] --> B_2 D_4 S_4
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init_run : 0.52s CPU 0.53s WALL ( 1 calls)
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electrons : 7.26s CPU 7.49s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
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potinit : 0.05s CPU 0.05s WALL ( 1 calls)
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hinit0 : 0.38s CPU 0.38s WALL ( 1 calls)
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Called by electrons:
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c_bands : 7.25s CPU 7.48s WALL ( 1 calls)
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v_of_rho : 0.05s CPU 0.05s WALL ( 2 calls)
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newd : 0.27s CPU 0.27s WALL ( 3 calls)
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Called by c_bands:
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init_us_2 : 0.27s CPU 0.30s WALL ( 6912 calls)
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cegterg : 6.55s CPU 6.69s WALL ( 268 calls)
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Called by *egterg:
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cdiaghg : 2.16s CPU 2.20s WALL ( 3878 calls)
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h_psi : 44.88s CPU 46.38s WALL ( 62727 calls)
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|
s_psi : 7.60s CPU 7.86s WALL ( 127324 calls)
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|
g_psi : 0.05s CPU 0.05s WALL ( 3622 calls)
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|
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|
Called by h_psi:
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|
h_psi:calbec : 1.48s CPU 1.53s WALL ( 62727 calls)
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|
vloc_psi : 39.73s CPU 41.06s WALL ( 62727 calls)
|
|
add_vuspsi : 3.41s CPU 3.53s WALL ( 62727 calls)
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|
|
|
General routines
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|
calbec : 3.26s CPU 3.40s WALL ( 136220 calls)
|
|
fft : 0.47s CPU 0.50s WALL ( 2424 calls)
|
|
ffts : 0.03s CPU 0.03s WALL ( 792 calls)
|
|
fftw : 21.99s CPU 22.81s WALL ( 2891296 calls)
|
|
interpolate : 0.10s CPU 0.11s WALL ( 396 calls)
|
|
davcio : 0.50s CPU 2.34s WALL ( 32389 calls)
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|
|
|
|
|
PHONON : 1m29.33s CPU 1m34.47s WALL
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|
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|
INITIALIZATION:
|
|
phq_setup : 0.23s CPU 0.25s WALL ( 1 calls)
|
|
phq_init : 7.71s CPU 7.75s WALL ( 1 calls)
|
|
|
|
phq_init : 7.71s CPU 7.75s WALL ( 1 calls)
|
|
set_drhoc : 0.02s CPU 0.02s WALL ( 3 calls)
|
|
init_vloc : 0.02s CPU 0.02s WALL ( 2 calls)
|
|
init_us_1 : 0.53s CPU 0.53s WALL ( 2 calls)
|
|
init_us_2 : 0.27s CPU 0.30s WALL ( 6912 calls)
|
|
newd : 0.27s CPU 0.27s WALL ( 3 calls)
|
|
dvanqq : 0.21s CPU 0.22s WALL ( 1 calls)
|
|
drho : 7.10s CPU 7.13s WALL ( 1 calls)
|
|
drhous : 6.64s CPU 6.66s WALL ( 1 calls)
|
|
nldyntot : 0.19s CPU 0.19s WALL ( 1 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 0.33s CPU 0.33s WALL ( 1 calls)
|
|
dynmat_us : 0.30s CPU 0.31s WALL ( 1 calls)
|
|
addusdynmat : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
dynmatcc : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
phqscf : 72.94s CPU 77.71s WALL ( 1 calls)
|
|
dynmatrix : 0.00s CPU 0.05s WALL ( 1 calls)
|
|
|
|
phqscf : 72.94s CPU 77.71s WALL ( 1 calls)
|
|
solve_linter : 71.92s CPU 76.52s WALL ( 3 calls)
|
|
dfpt_kernel : 69.90s CPU 74.40s WALL ( 3 calls)
|
|
sth_kernel : 63.47s CPU 67.04s WALL ( 94 calls)
|
|
h_prec : 0.05s CPU 0.06s WALL ( 6016 calls)
|
|
apply_dpot_b : 3.02s CPU 3.30s WALL ( 5632 calls)
|
|
ortho : 1.17s CPU 1.23s WALL ( 6016 calls)
|
|
cgsolve : 52.07s CPU 53.85s WALL ( 6016 calls)
|
|
incdrhoscf : 4.91s CPU 5.21s WALL ( 6016 calls)
|
|
0.00s GPU ( 6016 calls)
|
|
addusddens : 1.69s CPU 1.72s WALL ( 50 calls)
|
|
dv_of_drho : 0.71s CPU 0.82s WALL ( 47 calls)
|
|
mix_pot : 0.10s CPU 0.79s WALL ( 47 calls)
|
|
drhodv : 1.02s CPU 1.10s WALL ( 3 calls)
|
|
symdvscf : 0.06s CPU 0.07s WALL ( 47 calls)
|
|
sym_dmag : 0.24s CPU 0.24s WALL ( 47 calls)
|
|
newdq : 3.59s CPU 3.61s WALL ( 94 calls)
|
|
adddvscf : 1.51s CPU 1.64s WALL ( 5632 calls)
|
|
com_dvloc : 0.01s CPU 0.01s WALL ( 396 calls)
|
|
0.00s GPU ( 396 calls)
|
|
addcore : 0.00s CPU 0.00s WALL ( 15 calls)
|
|
0.00s GPU ( 15 calls)
|
|
drhodvus : 0.00s CPU 0.00s WALL ( 3 calls)
|
|
|
|
dvqpsi_us : 1.95s CPU 1.99s WALL ( 384 calls)
|
|
0.00s GPU ( 384 calls)
|
|
dvqpsi_us_on : 1.68s CPU 1.70s WALL ( 384 calls)
|
|
|
|
add_vuspsi : 3.41s CPU 3.53s WALL ( 62727 calls)
|
|
|
|
drhodvus : 0.00s CPU 0.00s WALL ( 3 calls)
|
|
|
|
General routines
|
|
calbec : 3.26s CPU 3.40s WALL ( 136220 calls)
|
|
fft : 0.47s CPU 0.50s WALL ( 2424 calls)
|
|
ffts : 0.03s CPU 0.03s WALL ( 792 calls)
|
|
fftw : 21.99s CPU 22.81s WALL ( 2891296 calls)
|
|
davcio : 0.50s CPU 2.34s WALL ( 32389 calls)
|
|
write_rec : 0.02s CPU 0.19s WALL ( 50 calls)
|
|
|
|
Additional routines
|
|
ch_psi : 51.27s CPU 53.02s WALL ( 58581 calls)
|
|
last : 6.39s CPU 6.60s WALL ( 58581 calls)
|
|
Hesh : 0.27s CPU 0.28s WALL ( 58581 calls)
|
|
Hesh:noncoli : 0.12s CPU 0.13s WALL ( 58581 calls)
|
|
ch_psi_all_k : 6.06s CPU 6.26s WALL ( 58581 calls)
|
|
0.00s GPU ( 58581 calls)
|
|
ch_psi_calbe : 1.29s CPU 1.33s WALL ( 58581 calls)
|
|
0.00s GPU ( 58581 calls)
|
|
h_psi_bgrp : 44.92s CPU 46.42s WALL ( 62727 calls)
|
|
h_psi : 44.88s CPU 46.38s WALL ( 62727 calls)
|
|
h_psi:pot : 44.70s CPU 46.19s WALL ( 62727 calls)
|
|
h_psi:calbec : 1.48s CPU 1.53s WALL ( 62727 calls)
|
|
s_psi_bgrp : 7.86s CPU 8.12s WALL ( 127324 calls)
|
|
s_psi : 7.60s CPU 7.86s WALL ( 127324 calls)
|
|
|
|
|
|
PHONON : 1m29.33s CPU 1m34.47s WALL
|
|
|
|
|
|
This run was terminated on: 0:31:54 9Nov2024
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|