mirror of https://gitlab.com/QEF/q-e.git
3391 lines
128 KiB
Plaintext
3391 lines
128 KiB
Plaintext
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Program PHONON v.5.4.0 (svn rev. 12493) starts on 21Jun2016 at 15:48:51
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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HOST : @host@
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ARCH : x86_64
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CC : cc
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CPP : cpp
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F90 : mpif90
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F77 : gfortran
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DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA
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BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a
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LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a
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FFT LIBS :
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MASS LIBS :
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Parallel version (MPI), running on 1 processors
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Reading data from directory:
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./MgB2.save
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 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 379 379 121 6657 6657 1215
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Dynamical matrices for ( 3, 3, 3) uniform grid of q-points
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( 6q-points):
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N xq(1) xq(2) xq(3)
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1 0.000000000 0.000000000 0.000000000
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2 0.000000000 0.000000000 0.291867841
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3 0.000000000 0.384900179 0.000000000
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4 0.000000000 0.384900179 0.291867841
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5 0.333333333 0.577350269 0.000000000
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6 0.333333333 0.577350269 0.291867841
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Calculation of q = 0.0000000 0.0000000 0.0000000
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bravais-lattice index = 4
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lattice parameter (alat) = 5.8260 a.u.
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unit-cell volume = 195.5871 (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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kinetic-energy cut-off = 40.0000 Ry
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charge density cut-off = 160.0000 Ry
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convergence threshold = 1.0E-12
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 5.82603 celldm(2)= 0.00000 celldm(3)= 1.14207
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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) = ( 1.0000 0.0000 0.0000 )
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a(2) = ( -0.5000 0.8660 0.0000 )
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a(3) = ( 0.0000 0.0000 1.1421 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.0000 0.5774 -0.0000 )
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b(2) = ( 0.0000 1.1547 0.0000 )
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b(3) = ( 0.0000 -0.0000 0.8756 )
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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 Mg 24.3050 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 B 10.8110 tau( 2) = ( -0.00000 0.57735 0.57103 )
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3 B 10.8110 tau( 3) = ( 0.50000 0.28868 0.57103 )
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Computing dynamical matrix for
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q = ( 0.0000000 0.0000000 0.0000000 )
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25 Sym.Ops. (with q -> -q+G )
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G cutoff = 137.5641 ( 6657 G-vectors) FFT grid: ( 24, 24, 27)
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number of k points= 28 Methfessel-Paxton smearing, width (Ry)= 0.0200
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PseudoPot. # 1 for Mg read from file:
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./Mg.pz-n-vbc.UPF
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MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d
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Pseudo is Norm-conserving + core correction, Zval = 2.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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PseudoPot. # 2 for B read from file:
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./B.pz-vbc.UPF
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MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 157 points, 1 beta functions with:
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l(1) = 0
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Mode symmetry, D_6h(6/mmm) point group:
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Atomic displacements:
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There are 6 irreducible representations
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Representation 1 1 modes -B_1g To be done
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Representation 2 2 modes -E_2g To be done
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Representation 3 1 modes -A_2u To be done
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Representation 4 1 modes -A_2u To be done
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Representation 5 2 modes -E_1u To be done
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Representation 6 2 modes -E_1u To be done
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Alpha used in Ewald sum = 1.7000
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PHONON : 0.89s CPU 0.46s WALL
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Representation # 1 mode # 1
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Self-consistent Calculation
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Pert. # 1: Fermi energy shift (Ry) = -1.8070E-20 3.8265E-42
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iter # 1 total cpu time : 1.6 secs av.it.: 3.9
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.447E-07
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Pert. # 1: Fermi energy shift (Ry) = 1.8070E-20 -1.2245E-40
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iter # 2 total cpu time : 2.8 secs av.it.: 6.9
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thresh= 3.804E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.527E-09
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Pert. # 1: Fermi energy shift (Ry) = -1.8070E-20 -1.9132E-42
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iter # 3 total cpu time : 4.0 secs av.it.: 6.6
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thresh= 3.908E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.266E-11
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Pert. # 1: Fermi energy shift (Ry) = 1.8070E-20 3.8265E-42
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iter # 4 total cpu time : 5.1 secs av.it.: 5.8
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thresh= 7.916E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.991E-15
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 modes # 2 3
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Self-consistent Calculation
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Pert. # 1: Fermi energy shift (Ry) = 7.2280E-20 3.8265E-42
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Pert. # 2: Fermi energy shift (Ry) = -7.2280E-20 0.0000E+00
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iter # 1 total cpu time : 7.4 secs av.it.: 4.6
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.855E-07
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Pert. # 1: Fermi energy shift (Ry) = -4.3368E-19 -1.9132E-42
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Pert. # 2: Fermi energy shift (Ry) = -4.3368E-19 -9.5662E-43
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iter # 2 total cpu time : 10.2 secs av.it.: 8.1
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thresh= 6.968E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.122E-09
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Pert. # 1: Fermi energy shift (Ry) = 8.6736E-19 3.8265E-42
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Pert. # 2: Fermi energy shift (Ry) = 2.8912E-19 3.8265E-42
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iter # 3 total cpu time : 13.0 secs av.it.: 8.1
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thresh= 5.588E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.100E-11
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Pert. # 1: Fermi energy shift (Ry) = 1.4456E-19 9.5662E-43
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Pert. # 2: Fermi energy shift (Ry) = -3.6140E-19 9.5662E-43
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iter # 4 total cpu time : 15.6 secs av.it.: 7.2
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thresh= 6.403E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.545E-15
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 3 mode # 4
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Self-consistent Calculation
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Pert. # 1: Fermi energy shift (Ry) = -1.0771E-27 0.0000E+00
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iter # 1 total cpu time : 16.7 secs av.it.: 3.2
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.514E-07
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Pert. # 1: Fermi energy shift (Ry) = 1.3786E-25 0.0000E+00
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iter # 2 total cpu time : 17.9 secs av.it.: 6.7
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thresh= 5.928E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.096E-08
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Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00
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iter # 3 total cpu time : 19.1 secs av.it.: 6.4
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thresh= 2.845E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.306E-10
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Pert. # 1: Fermi energy shift (Ry) = -6.8932E-26 0.0000E+00
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iter # 4 total cpu time : 20.3 secs av.it.: 6.2
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thresh= 2.882E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.161E-12
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Pert. # 1: Fermi energy shift (Ry) = -1.7233E-26 0.0000E+00
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iter # 5 total cpu time : 21.6 secs av.it.: 6.9
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thresh= 1.078E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.003E-14
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 4 mode # 5
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Self-consistent Calculation
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Pert. # 1: Fermi energy shift (Ry) = -5.5145E-25 1.0031E-36
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iter # 1 total cpu time : 22.8 secs av.it.: 4.4
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.178E-05
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Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 1.9592E-39
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iter # 2 total cpu time : 24.1 secs av.it.: 6.6
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thresh= 3.432E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.334E-06
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Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 -3.9183E-39
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iter # 3 total cpu time : 25.3 secs av.it.: 6.4
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thresh= 1.528E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.701E-10
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Pert. # 1: Fermi energy shift (Ry) = -5.5145E-25 -6.1224E-41
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iter # 4 total cpu time : 26.4 secs av.it.: 6.0
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thresh= 1.643E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.401E-12
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Pert. # 1: Fermi energy shift (Ry) = -5.5145E-25 1.5306E-41
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iter # 5 total cpu time : 27.6 secs av.it.: 6.4
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thresh= 1.549E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.362E-15
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 5 modes # 6 7
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Self-consistent Calculation
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Pert. # 1: Fermi energy shift (Ry) = -5.3853E-28 -1.0031E-36
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Pert. # 2: Fermi energy shift (Ry) = -2.1541E-27 0.0000E+00
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iter # 1 total cpu time : 29.3 secs av.it.: 2.5
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.275E-08
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Pert. # 1: Fermi energy shift (Ry) = 1.0340E-25 0.0000E+00
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Pert. # 2: Fermi energy shift (Ry) = -5.1699E-26 -2.4489E-40
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iter # 2 total cpu time : 32.3 secs av.it.: 7.2
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thresh= 1.129E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.935E-10
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Pert. # 1: Fermi energy shift (Ry) = 8.6165E-26 -1.5306E-40
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Pert. # 2: Fermi energy shift (Ry) = 2.1541E-26 -4.5918E-41
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iter # 3 total cpu time : 35.3 secs av.it.: 7.3
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thresh= 2.989E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.769E-12
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Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 -7.6530E-42
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Pert. # 2: Fermi energy shift (Ry) = 2.5849E-26 7.6530E-42
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iter # 4 total cpu time : 38.1 secs av.it.: 8.1
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thresh= 1.330E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.044E-13
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 6 modes # 8 9
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Self-consistent Calculation
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Pert. # 1: Fermi energy shift (Ry) = -6.8932E-26 2.0062E-36
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Pert. # 2: Fermi energy shift (Ry) = -1.3356E-25 -1.5046E-36
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iter # 1 total cpu time : 40.4 secs av.it.: 4.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.058E-07
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Pert. # 1: Fermi energy shift (Ry) = -1.1029E-24 3.6734E-39
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Pert. # 2: Fermi energy shift (Ry) = -2.0680E-25 2.4489E-40
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iter # 2 total cpu time : 43.1 secs av.it.: 7.8
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thresh= 3.253E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.490E-10
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Pert. # 1: Fermi energy shift (Ry) = -4.1359E-25 -1.2245E-40
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Pert. # 2: Fermi energy shift (Ry) = -2.7573E-25 0.0000E+00
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iter # 3 total cpu time : 45.5 secs av.it.: 6.6
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thresh= 1.868E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.247E-11
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Pert. # 1: Fermi energy shift (Ry) = -4.1359E-25 -3.0612E-41
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Pert. # 2: Fermi energy shift (Ry) = -6.8932E-26 -1.8367E-40
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iter # 4 total cpu time : 48.0 secs av.it.: 6.9
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thresh= 5.698E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.162E-15
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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 = 1
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List of q in the star:
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1 0.000000000 0.000000000 0.000000000
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Diagonalizing the dynamical matrix
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q = ( 0.000000000 0.000000000 0.000000000 )
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**************************************************************************
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freq ( 1) = -0.437701 [THz] = -14.600146 [cm-1]
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freq ( 2) = 0.769051 [THz] = 25.652766 [cm-1]
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freq ( 3) = 0.769051 [THz] = 25.652766 [cm-1]
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freq ( 4) = 9.853676 [THz] = 328.683251 [cm-1]
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freq ( 5) = 9.853676 [THz] = 328.683251 [cm-1]
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freq ( 6) = 11.430810 [THz] = 381.290768 [cm-1]
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freq ( 7) = 21.413391 [THz] = 714.273823 [cm-1]
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freq ( 8) = 25.419182 [THz] = 847.892657 [cm-1]
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freq ( 9) = 25.419182 [THz] = 847.892657 [cm-1]
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**************************************************************************
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Mode symmetry, D_6h(6/mmm) point group:
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freq ( 1 - 1) = -14.6 [cm-1] --> A_2u I
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freq ( 2 - 3) = 25.7 [cm-1] --> E_1u I
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freq ( 4 - 5) = 328.7 [cm-1] --> E_1u I
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freq ( 6 - 6) = 381.3 [cm-1] --> A_2u I
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freq ( 7 - 7) = 714.3 [cm-1] --> B_1g
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freq ( 8 - 9) = 847.9 [cm-1] --> E_2g R
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Calculation of q = 0.0000000 0.0000000 0.2918678
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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 379 379 121 6657 6657 1287
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bravais-lattice index = 4
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lattice parameter (alat) = 5.8260 a.u.
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unit-cell volume = 195.5871 (a.u.)^3
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number of atoms/cell = 3
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number of atomic types = 2
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number of electrons = 8.00
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 40.0000 Ry
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charge density cutoff = 160.0000 Ry
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 5.826025 celldm(2)= 0.000000 celldm(3)= 1.142069
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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) = ( -0.500000 0.866025 0.000000 )
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a(3) = ( 0.000000 0.000000 1.142069 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.577350 -0.000000 )
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b(2) = ( 0.000000 1.154701 0.000000 )
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b(3) = ( 0.000000 -0.000000 0.875604 )
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PseudoPot. # 1 for Mg read from file:
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./Mg.pz-n-vbc.UPF
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MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d
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Pseudo is Norm-conserving + core correction, Zval = 2.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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PseudoPot. # 2 for B read from file:
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./B.pz-vbc.UPF
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MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 157 points, 1 beta functions with:
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l(1) = 0
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atomic species valence mass pseudopotential
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Mg 2.00 24.30500 Mg( 1.00)
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B 3.00 10.81100 B ( 1.00)
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24 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 Mg tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 B tau( 2) = ( -0.0000000 0.5773503 0.5710347 )
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3 B tau( 3) = ( 0.5000000 0.2886751 0.5710347 )
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number of k points= 84 Methfessel-Paxton smearing, width (Ry)= 0.0200
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
|
|
k( 2) = ( 0.0000000 0.0000000 0.2918678), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.1459339), wk = 0.0092593
|
|
k( 4) = ( 0.0000000 0.0000000 0.4378018), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 0.0000000 0.2918678), wk = 0.0092593
|
|
k( 6) = ( 0.0000000 0.0000000 0.5837357), wk = 0.0000000
|
|
k( 7) = ( 0.0000000 0.0000000 -0.4378018), wk = 0.0092593
|
|
k( 8) = ( 0.0000000 0.0000000 -0.1459339), wk = 0.0000000
|
|
k( 9) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0555556
|
|
k( 10) = ( 0.0000000 0.1924501 0.2918678), wk = 0.0000000
|
|
k( 11) = ( 0.0000000 0.1924501 0.1459339), wk = 0.0555556
|
|
k( 12) = ( 0.0000000 0.1924501 0.4378018), wk = 0.0000000
|
|
k( 13) = ( 0.0000000 0.1924501 0.2918678), wk = 0.0555556
|
|
k( 14) = ( 0.0000000 0.1924501 0.5837357), wk = 0.0000000
|
|
k( 15) = ( 0.0000000 0.1924501 -0.4378018), wk = 0.0555556
|
|
k( 16) = ( 0.0000000 0.1924501 -0.1459339), wk = 0.0000000
|
|
k( 17) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0555556
|
|
k( 18) = ( 0.0000000 0.3849002 0.2918678), wk = 0.0000000
|
|
k( 19) = ( 0.0000000 0.3849002 0.1459339), wk = 0.0555556
|
|
k( 20) = ( 0.0000000 0.3849002 0.4378018), wk = 0.0000000
|
|
k( 21) = ( 0.0000000 0.3849002 0.2918678), wk = 0.0555556
|
|
k( 22) = ( 0.0000000 0.3849002 0.5837357), wk = 0.0000000
|
|
k( 23) = ( 0.0000000 0.3849002 -0.4378018), wk = 0.0555556
|
|
k( 24) = ( 0.0000000 0.3849002 -0.1459339), wk = 0.0000000
|
|
k( 25) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778
|
|
k( 26) = ( 0.0000000 -0.5773503 0.2918678), wk = 0.0000000
|
|
k( 27) = ( 0.0000000 -0.5773503 0.1459339), wk = 0.0277778
|
|
k( 28) = ( 0.0000000 -0.5773503 0.4378018), wk = 0.0000000
|
|
k( 29) = ( 0.0000000 -0.5773503 0.2918678), wk = 0.0277778
|
|
k( 30) = ( 0.0000000 -0.5773503 0.5837357), wk = 0.0000000
|
|
k( 31) = ( 0.0000000 -0.5773503 -0.4378018), wk = 0.0277778
|
|
k( 32) = ( 0.0000000 -0.5773503 -0.1459339), wk = 0.0000000
|
|
k( 33) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0555556
|
|
k( 34) = ( 0.1666667 0.2886751 0.2918678), wk = 0.0000000
|
|
k( 35) = ( 0.1666667 0.2886751 0.1459339), wk = 0.0555556
|
|
k( 36) = ( 0.1666667 0.2886751 0.4378018), wk = 0.0000000
|
|
k( 37) = ( 0.1666667 0.2886751 0.2918678), wk = 0.0555556
|
|
k( 38) = ( 0.1666667 0.2886751 0.5837357), wk = 0.0000000
|
|
k( 39) = ( 0.1666667 0.2886751 -0.4378018), wk = 0.0555556
|
|
k( 40) = ( 0.1666667 0.2886751 -0.1459339), wk = 0.0000000
|
|
k( 41) = ( 0.1666667 0.4811252 0.0000000), wk = 0.1111111
|
|
k( 42) = ( 0.1666667 0.4811252 0.2918678), wk = 0.0000000
|
|
k( 43) = ( 0.1666667 0.4811252 0.1459339), wk = 0.1111111
|
|
k( 44) = ( 0.1666667 0.4811252 0.4378018), wk = 0.0000000
|
|
k( 45) = ( 0.1666667 0.4811252 0.2918678), wk = 0.1111111
|
|
k( 46) = ( 0.1666667 0.4811252 0.5837357), wk = 0.0000000
|
|
k( 47) = ( 0.1666667 0.4811252 -0.4378018), wk = 0.1111111
|
|
k( 48) = ( 0.1666667 0.4811252 -0.1459339), wk = 0.0000000
|
|
k( 49) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0185185
|
|
k( 50) = ( 0.3333333 0.5773503 0.2918678), wk = 0.0000000
|
|
k( 51) = ( 0.3333333 0.5773503 0.1459339), wk = 0.0185185
|
|
k( 52) = ( 0.3333333 0.5773503 0.4378018), wk = 0.0000000
|
|
k( 53) = ( 0.3333333 0.5773503 0.2918678), wk = 0.0185185
|
|
k( 54) = ( 0.3333333 0.5773503 0.5837357), wk = 0.0000000
|
|
k( 55) = ( 0.3333333 0.5773503 -0.4378018), wk = 0.0185185
|
|
k( 56) = ( 0.3333333 0.5773503 -0.1459339), wk = 0.0000000
|
|
k( 57) = ( 0.0000000 0.0000000 -0.1459339), wk = 0.0092593
|
|
k( 58) = ( 0.0000000 0.0000000 0.1459339), wk = 0.0000000
|
|
k( 59) = ( 0.0000000 0.0000000 -0.2918678), wk = 0.0092593
|
|
k( 60) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 61) = ( 0.0000000 -0.1924501 -0.1459339), wk = 0.0555556
|
|
k( 62) = ( 0.0000000 -0.1924501 0.1459339), wk = 0.0000000
|
|
k( 63) = ( 0.0000000 -0.1924501 -0.2918678), wk = 0.0555556
|
|
k( 64) = ( 0.0000000 -0.1924501 0.0000000), wk = 0.0000000
|
|
k( 65) = ( 0.0000000 -0.3849002 -0.1459339), wk = 0.0555556
|
|
k( 66) = ( 0.0000000 -0.3849002 0.1459339), wk = 0.0000000
|
|
k( 67) = ( 0.0000000 -0.3849002 -0.2918678), wk = 0.0555556
|
|
k( 68) = ( 0.0000000 -0.3849002 0.0000000), wk = 0.0000000
|
|
k( 69) = ( 0.0000000 0.5773503 -0.1459339), wk = 0.0277778
|
|
k( 70) = ( 0.0000000 0.5773503 0.1459339), wk = 0.0000000
|
|
k( 71) = ( 0.0000000 0.5773503 -0.2918678), wk = 0.0277778
|
|
k( 72) = ( 0.0000000 0.5773503 0.0000000), wk = 0.0000000
|
|
k( 73) = ( -0.1666667 -0.2886751 -0.1459339), wk = 0.0555556
|
|
k( 74) = ( -0.1666667 -0.2886751 0.1459339), wk = 0.0000000
|
|
k( 75) = ( -0.1666667 -0.2886751 -0.2918678), wk = 0.0555556
|
|
k( 76) = ( -0.1666667 -0.2886751 0.0000000), wk = 0.0000000
|
|
k( 77) = ( -0.1666667 -0.4811252 -0.1459339), wk = 0.1111111
|
|
k( 78) = ( -0.1666667 -0.4811252 0.1459339), wk = 0.0000000
|
|
k( 79) = ( -0.1666667 -0.4811252 -0.2918678), wk = 0.1111111
|
|
k( 80) = ( -0.1666667 -0.4811252 0.0000000), wk = 0.0000000
|
|
k( 81) = ( -0.3333333 -0.5773503 -0.1459339), wk = 0.0185185
|
|
k( 82) = ( -0.3333333 -0.5773503 0.1459339), wk = 0.0000000
|
|
k( 83) = ( -0.3333333 -0.5773503 -0.2918678), wk = 0.0185185
|
|
k( 84) = ( -0.3333333 -0.5773503 0.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 6657 G-vectors FFT dimensions: ( 24, 24, 27)
|
|
|
|
Largest allocated arrays est. size (Mb) dimensions
|
|
Kohn-Sham Wavefunctions 0.10 Mb ( 848, 8)
|
|
NL pseudopotentials 0.08 Mb ( 848, 6)
|
|
Each V/rho on FFT grid 0.24 Mb ( 15552)
|
|
Each G-vector array 0.05 Mb ( 6657)
|
|
G-vector shells 0.00 Mb ( 372)
|
|
Largest temporary arrays est. size (Mb) dimensions
|
|
Auxiliary wavefunctions 0.41 Mb ( 848, 32)
|
|
Each subspace H/S matrix 0.02 Mb ( 32, 32)
|
|
Each <psi_i|beta_j> matrix 0.00 Mb ( 6, 8)
|
|
|
|
The potential is recalculated from file :
|
|
./_ph0/MgB2.q_2/MgB2.save/charge-density.dat
|
|
|
|
Starting wfc are 12 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 15.4
|
|
|
|
total cpu time spent up to now is 11.2 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 823 PWs) bands (ev):
|
|
|
|
-4.8920 4.4876 7.8586 7.8586 9.1717 13.7666 13.7666 15.6202
|
|
|
|
k = 0.0000 0.0000 0.2919 ( 842 PWs) bands (ev):
|
|
|
|
-4.0428 0.9334 8.1152 8.1152 14.1254 14.1254 14.9233 15.4639
|
|
|
|
k = 0.0000 0.0000 0.1459 ( 829 PWs) bands (ev):
|
|
|
|
-4.6565 2.9830 7.9436 7.9436 11.2384 13.8744 13.8744 15.5734
|
|
|
|
k = 0.0000 0.0000 0.4378 ( 830 PWs) bands (ev):
|
|
|
|
-3.5892 -0.0376 8.2124 8.2124 14.2695 14.2695 15.4102 17.3717
|
|
|
|
k = 0.0000 0.0000 0.2919 ( 842 PWs) bands (ev):
|
|
|
|
-4.0428 0.9334 8.1152 8.1152 14.1254 14.1254 14.9233 15.4639
|
|
|
|
k = 0.0000 0.0000 0.5837 ( 842 PWs) bands (ev):
|
|
|
|
-4.0428 0.9334 8.1152 8.1152 14.1254 14.1254 14.9233 15.4639
|
|
|
|
k = 0.0000 0.0000-0.4378 ( 830 PWs) bands (ev):
|
|
|
|
-3.5892 -0.0376 8.2124 8.2124 14.2695 14.2695 15.4102 17.3717
|
|
|
|
k = 0.0000 0.0000-0.1459 ( 829 PWs) bands (ev):
|
|
|
|
-4.6565 2.9830 7.9436 7.9436 11.2384 13.8744 13.8744 15.5734
|
|
|
|
k = 0.0000 0.1925 0.0000 ( 828 PWs) bands (ev):
|
|
|
|
-4.4133 4.9707 5.8299 6.9353 9.6029 13.3185 15.6552 15.8614
|
|
|
|
k = 0.0000 0.1925 0.2919 ( 832 PWs) bands (ev):
|
|
|
|
-3.5841 1.4574 6.2251 7.1928 13.2133 13.8384 15.4221 16.0179
|
|
|
|
k = 0.0000 0.1925 0.1459 ( 824 PWs) bands (ev):
|
|
|
|
-4.1816 3.4802 5.9579 7.0187 11.6032 13.4989 14.6591 15.7675
|
|
|
|
k = 0.0000 0.1925 0.4378 ( 836 PWs) bands (ev):
|
|
|
|
-3.1489 0.5073 6.3775 7.2876 12.7525 14.0596 16.1708 17.7204
|
|
|
|
k = 0.0000 0.1925 0.2919 ( 832 PWs) bands (ev):
|
|
|
|
-3.5841 1.4574 6.2251 7.1928 13.2133 13.8384 15.4221 16.0179
|
|
|
|
k = 0.0000 0.1925 0.5837 ( 832 PWs) bands (ev):
|
|
|
|
-3.5841 1.4574 6.2251 7.1928 13.2133 13.8384 15.4221 16.0179
|
|
|
|
k = 0.0000 0.1925-0.4378 ( 836 PWs) bands (ev):
|
|
|
|
-3.1489 0.5073 6.3775 7.2876 12.7525 14.0596 16.1708 17.7204
|
|
|
|
k = 0.0000 0.1925-0.1459 ( 824 PWs) bands (ev):
|
|
|
|
-4.1816 3.4802 5.9579 7.0187 11.6032 13.4989 14.6591 15.7675
|
|
|
|
k = 0.0000 0.3849 0.0000 ( 838 PWs) bands (ev):
|
|
|
|
-2.9981 2.4180 5.7343 6.3630 10.7939 12.5041 12.7022 16.0909
|
|
|
|
k = 0.0000 0.3849 0.2919 ( 835 PWs) bands (ev):
|
|
|
|
-2.2279 2.8510 3.0919 5.9909 9.4738 13.0946 16.4302 17.8035
|
|
|
|
k = 0.0000 0.3849 0.1459 ( 834 PWs) bands (ev):
|
|
|
|
-2.7803 2.5770 4.9331 5.8167 11.0904 12.3822 13.3761 17.5059
|
|
|
|
k = 0.0000 0.3849 0.4378 ( 840 PWs) bands (ev):
|
|
|
|
-1.8411 2.0800 3.1991 6.0865 8.7767 13.4657 16.7063 19.4609
|
|
|
|
k = 0.0000 0.3849 0.2919 ( 835 PWs) bands (ev):
|
|
|
|
-2.2279 2.8510 3.0919 5.9909 9.4738 13.0946 16.4302 17.8035
|
|
|
|
k = 0.0000 0.3849 0.5837 ( 835 PWs) bands (ev):
|
|
|
|
-2.2279 2.8510 3.0919 5.9909 9.4738 13.0946 16.4302 17.8035
|
|
|
|
k = 0.0000 0.3849-0.4378 ( 840 PWs) bands (ev):
|
|
|
|
-1.8411 2.0800 3.1991 6.0865 8.7767 13.4657 16.7063 19.4609
|
|
|
|
k = 0.0000 0.3849-0.1459 ( 834 PWs) bands (ev):
|
|
|
|
-2.7803 2.5770 4.9331 5.8167 11.0904 12.3822 13.3761 17.5059
|
|
|
|
k = 0.0000-0.5774 0.0000 ( 848 PWs) bands (ev):
|
|
|
|
-1.0050 -0.3283 5.2805 7.7878 10.5204 11.5418 12.7216 14.4586
|
|
|
|
k = 0.0000-0.5774 0.2919 ( 820 PWs) bands (ev):
|
|
|
|
-0.2886 0.2991 4.6592 5.5390 6.9465 12.7943 16.7359 17.9519
|
|
|
|
k = 0.0000-0.5774 0.1459 ( 848 PWs) bands (ev):
|
|
|
|
-0.8028 -0.1437 5.3620 6.4846 8.8274 12.1499 14.5658 16.0367
|
|
|
|
k = 0.0000-0.5774 0.4378 ( 820 PWs) bands (ev):
|
|
|
|
0.0706 0.5717 3.8177 5.6350 6.1638 13.2119 16.1449 20.4461
|
|
|
|
k = 0.0000-0.5774 0.2919 ( 820 PWs) bands (ev):
|
|
|
|
-0.2886 0.2991 4.6592 5.5390 6.9465 12.7943 16.7359 17.9519
|
|
|
|
k = 0.0000-0.5774 0.5837 ( 820 PWs) bands (ev):
|
|
|
|
-0.2886 0.2991 4.6592 5.5390 6.9465 12.7943 16.7359 17.9519
|
|
|
|
k = 0.0000-0.5774-0.4378 ( 820 PWs) bands (ev):
|
|
|
|
0.0706 0.5717 3.8177 5.6350 6.1638 13.2119 16.1449 20.4461
|
|
|
|
k = 0.0000-0.5774-0.1459 ( 848 PWs) bands (ev):
|
|
|
|
-0.8028 -0.1437 5.3620 6.4846 8.8274 12.1499 14.5658 16.0367
|
|
|
|
k = 0.1667 0.2887 0.0000 ( 846 PWs) bands (ev):
|
|
|
|
-3.4660 3.9478 4.9333 5.9177 10.5523 13.7269 14.4965 15.0799
|
|
|
|
k = 0.1667 0.2887 0.2919 ( 834 PWs) bands (ev):
|
|
|
|
-2.6765 2.4784 4.4360 5.3085 10.7641 14.6701 15.2931 16.4758
|
|
|
|
k = 0.1667 0.2887 0.1459 ( 829 PWs) bands (ev):
|
|
|
|
-3.2435 4.0964 4.4215 5.0997 12.3409 12.5092 14.6174 15.8769
|
|
|
|
k = 0.1667 0.2887 0.4378 ( 842 PWs) bands (ev):
|
|
|
|
-2.2750 1.5717 4.6397 5.4332 10.1142 14.5194 15.2266 16.7189
|
|
|
|
k = 0.1667 0.2887 0.2919 ( 834 PWs) bands (ev):
|
|
|
|
-2.6765 2.4784 4.4360 5.3085 10.7641 14.6701 15.2931 16.4758
|
|
|
|
k = 0.1667 0.2887 0.5837 ( 834 PWs) bands (ev):
|
|
|
|
-2.6765 2.4784 4.4360 5.3085 10.7641 14.6701 15.2931 16.4758
|
|
|
|
k = 0.1667 0.2887-0.4378 ( 842 PWs) bands (ev):
|
|
|
|
-2.2750 1.5717 4.6397 5.4332 10.1142 14.5194 15.2266 16.7189
|
|
|
|
k = 0.1667 0.2887-0.1459 ( 829 PWs) bands (ev):
|
|
|
|
-3.2435 4.0964 4.4215 5.0997 12.3409 12.5092 14.6174 15.8769
|
|
|
|
k = 0.1667 0.4811 0.0000 ( 840 PWs) bands (ev):
|
|
|
|
-1.6314 1.1018 3.7108 7.6178 11.0665 12.1994 13.7802 15.3013
|
|
|
|
k = 0.1667 0.4811 0.2919 ( 835 PWs) bands (ev):
|
|
|
|
-0.9147 1.6956 4.0880 4.3998 7.8157 13.2602 15.1456 17.7314
|
|
|
|
k = 0.1667 0.4811 0.1459 ( 839 PWs) bands (ev):
|
|
|
|
-1.4269 1.2768 3.8335 6.2483 9.6018 13.9294 14.3294 15.5576
|
|
|
|
k = 0.1667 0.4811 0.4378 ( 832 PWs) bands (ev):
|
|
|
|
-0.5653 1.9636 3.5121 4.2848 7.0568 12.6562 15.3241 19.6518
|
|
|
|
k = 0.1667 0.4811 0.2919 ( 835 PWs) bands (ev):
|
|
|
|
-0.9147 1.6956 4.0880 4.3998 7.8157 13.2602 15.1456 17.7314
|
|
|
|
k = 0.1667 0.4811 0.5837 ( 835 PWs) bands (ev):
|
|
|
|
-0.9147 1.6956 4.0880 4.3998 7.8157 13.2602 15.1456 17.7314
|
|
|
|
k = 0.1667 0.4811-0.4378 ( 832 PWs) bands (ev):
|
|
|
|
-0.5653 1.9636 3.5121 4.2848 7.0568 12.6562 15.3241 19.6518
|
|
|
|
k = 0.1667 0.4811-0.1459 ( 839 PWs) bands (ev):
|
|
|
|
-1.4269 1.2768 3.8335 6.2483 9.6018 13.9294 14.3294 15.5576
|
|
|
|
k = 0.3333 0.5774 0.0000 ( 840 PWs) bands (ev):
|
|
|
|
0.2679 0.2679 1.6007 9.3639 9.3639 13.6560 13.6560 16.2733
|
|
|
|
k = 0.3333 0.5774 0.2919 ( 843 PWs) bands (ev):
|
|
|
|
0.9258 0.9258 2.0703 6.2151 6.2151 11.6102 18.2508 18.2508
|
|
|
|
k = 0.3333 0.5774 0.1459 ( 840 PWs) bands (ev):
|
|
|
|
0.4571 0.4571 1.7462 8.0156 8.0156 13.5928 15.4471 15.4471
|
|
|
|
k = 0.3333 0.5774 0.4378 ( 834 PWs) bands (ev):
|
|
|
|
1.2395 1.2395 2.2539 5.4192 5.4192 10.8573 19.3932 19.3932
|
|
|
|
k = 0.3333 0.5774 0.2919 ( 843 PWs) bands (ev):
|
|
|
|
0.9258 0.9258 2.0703 6.2151 6.2151 11.6102 18.2508 18.2508
|
|
|
|
k = 0.3333 0.5774 0.5837 ( 843 PWs) bands (ev):
|
|
|
|
0.9258 0.9258 2.0703 6.2151 6.2151 11.6102 18.2508 18.2508
|
|
|
|
k = 0.3333 0.5774-0.4378 ( 834 PWs) bands (ev):
|
|
|
|
1.2395 1.2395 2.2539 5.4192 5.4192 10.8573 19.3932 19.3932
|
|
|
|
k = 0.3333 0.5774-0.1459 ( 840 PWs) bands (ev):
|
|
|
|
0.4571 0.4571 1.7462 8.0156 8.0156 13.5928 15.4471 15.4471
|
|
|
|
k = 0.0000 0.0000-0.1459 ( 829 PWs) bands (ev):
|
|
|
|
-4.6565 2.9830 7.9436 7.9436 11.2384 13.8744 13.8744 15.5734
|
|
|
|
k = 0.0000 0.0000 0.1459 ( 829 PWs) bands (ev):
|
|
|
|
-4.6565 2.9830 7.9436 7.9436 11.2384 13.8744 13.8744 15.5734
|
|
|
|
k = 0.0000 0.0000-0.2919 ( 842 PWs) bands (ev):
|
|
|
|
-4.0428 0.9334 8.1152 8.1152 14.1254 14.1254 14.9233 15.4639
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 823 PWs) bands (ev):
|
|
|
|
-4.8920 4.4876 7.8586 7.8586 9.1717 13.7666 13.7666 15.6202
|
|
|
|
k = 0.0000-0.1925-0.1459 ( 824 PWs) bands (ev):
|
|
|
|
-4.1816 3.4802 5.9579 7.0187 11.6032 13.4989 14.6591 15.7675
|
|
|
|
k = 0.0000-0.1925 0.1459 ( 824 PWs) bands (ev):
|
|
|
|
-4.1816 3.4802 5.9579 7.0187 11.6032 13.4989 14.6591 15.7675
|
|
|
|
k = 0.0000-0.1925-0.2919 ( 832 PWs) bands (ev):
|
|
|
|
-3.5841 1.4574 6.2251 7.1928 13.2133 13.8384 15.4221 16.0179
|
|
|
|
k = 0.0000-0.1925 0.0000 ( 828 PWs) bands (ev):
|
|
|
|
-4.4133 4.9707 5.8299 6.9353 9.6029 13.3185 15.6552 15.8614
|
|
|
|
k = 0.0000-0.3849-0.1459 ( 834 PWs) bands (ev):
|
|
|
|
-2.7803 2.5770 4.9331 5.8167 11.0904 12.3822 13.3761 17.5059
|
|
|
|
k = 0.0000-0.3849 0.1459 ( 834 PWs) bands (ev):
|
|
|
|
-2.7803 2.5770 4.9331 5.8167 11.0904 12.3822 13.3761 17.5059
|
|
|
|
k = 0.0000-0.3849-0.2919 ( 835 PWs) bands (ev):
|
|
|
|
-2.2279 2.8510 3.0919 5.9909 9.4738 13.0946 16.4302 17.8035
|
|
|
|
k = 0.0000-0.3849 0.0000 ( 838 PWs) bands (ev):
|
|
|
|
-2.9981 2.4180 5.7343 6.3630 10.7939 12.5041 12.7022 16.0909
|
|
|
|
k = 0.0000 0.5774-0.1459 ( 848 PWs) bands (ev):
|
|
|
|
-0.8028 -0.1437 5.3620 6.4846 8.8274 12.1499 14.5658 16.0367
|
|
|
|
k = 0.0000 0.5774 0.1459 ( 848 PWs) bands (ev):
|
|
|
|
-0.8028 -0.1437 5.3620 6.4846 8.8274 12.1499 14.5658 16.0367
|
|
|
|
k = 0.0000 0.5774-0.2919 ( 820 PWs) bands (ev):
|
|
|
|
-0.2886 0.2991 4.6592 5.5390 6.9465 12.7943 16.7359 17.9519
|
|
|
|
k = 0.0000 0.5774 0.0000 ( 848 PWs) bands (ev):
|
|
|
|
-1.0050 -0.3283 5.2805 7.7878 10.5204 11.5418 12.7216 14.4586
|
|
|
|
k =-0.1667-0.2887-0.1459 ( 829 PWs) bands (ev):
|
|
|
|
-3.2435 4.0964 4.4215 5.0997 12.3409 12.5092 14.6174 15.8769
|
|
|
|
k =-0.1667-0.2887 0.1459 ( 829 PWs) bands (ev):
|
|
|
|
-3.2435 4.0964 4.4215 5.0997 12.3409 12.5092 14.6174 15.8769
|
|
|
|
k =-0.1667-0.2887-0.2919 ( 834 PWs) bands (ev):
|
|
|
|
-2.6765 2.4784 4.4360 5.3085 10.7641 14.6701 15.2931 16.4758
|
|
|
|
k =-0.1667-0.2887 0.0000 ( 846 PWs) bands (ev):
|
|
|
|
-3.4660 3.9478 4.9333 5.9177 10.5523 13.7269 14.4965 15.0799
|
|
|
|
k =-0.1667-0.4811-0.1459 ( 839 PWs) bands (ev):
|
|
|
|
-1.4269 1.2768 3.8335 6.2483 9.6018 13.9294 14.3294 15.5576
|
|
|
|
k =-0.1667-0.4811 0.1459 ( 839 PWs) bands (ev):
|
|
|
|
-1.4269 1.2768 3.8335 6.2483 9.6018 13.9294 14.3294 15.5576
|
|
|
|
k =-0.1667-0.4811-0.2919 ( 835 PWs) bands (ev):
|
|
|
|
-0.9147 1.6956 4.0880 4.3998 7.8157 13.2602 15.1456 17.7314
|
|
|
|
k =-0.1667-0.4811 0.0000 ( 840 PWs) bands (ev):
|
|
|
|
-1.6314 1.1018 3.7108 7.6178 11.0665 12.1994 13.7802 15.3013
|
|
|
|
k =-0.3333-0.5774-0.1459 ( 840 PWs) bands (ev):
|
|
|
|
0.4571 0.4571 1.7462 8.0156 8.0156 13.5928 15.4471 15.4471
|
|
|
|
k =-0.3333-0.5774 0.1459 ( 840 PWs) bands (ev):
|
|
|
|
0.4571 0.4571 1.7462 8.0156 8.0156 13.5928 15.4471 15.4471
|
|
|
|
k =-0.3333-0.5774-0.2919 ( 843 PWs) bands (ev):
|
|
|
|
0.9258 0.9258 2.0703 6.2151 6.2151 11.6102 18.2508 18.2508
|
|
|
|
k =-0.3333-0.5774 0.0000 ( 840 PWs) bands (ev):
|
|
|
|
0.2679 0.2679 1.6007 9.3639 9.3639 13.6560 13.6560 16.2733
|
|
|
|
the Fermi energy is 7.5995 ev
|
|
|
|
Writing output data file MgB2.save
|
|
|
|
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 5.8260 a.u.
|
|
unit-cell volume = 195.5871 (a.u.)^3
|
|
number of atoms/cell = 3
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 40.0000 Ry
|
|
charge density cut-off = 160.0000 Ry
|
|
convergence threshold = 1.0E-12
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 5.82603 celldm(2)= 0.00000 celldm(3)= 1.14207
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.0000 0.0000 0.0000 )
|
|
a(2) = ( -0.5000 0.8660 0.0000 )
|
|
a(3) = ( 0.0000 0.0000 1.1421 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.0000 0.5774 -0.0000 )
|
|
b(2) = ( 0.0000 1.1547 0.0000 )
|
|
b(3) = ( 0.0000 -0.0000 0.8756 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Mg 24.3050 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 B 10.8110 tau( 2) = ( -0.00000 0.57735 0.57103 )
|
|
3 B 10.8110 tau( 3) = ( 0.50000 0.28868 0.57103 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 0.0000000 0.2918678 )
|
|
|
|
12 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 137.5641 ( 6657 G-vectors) FFT grid: ( 24, 24, 27)
|
|
|
|
number of k points= 84 Methfessel-Paxton smearing, width (Ry)= 0.0200
|
|
|
|
PseudoPot. # 1 for Mg read from file:
|
|
./Mg.pz-n-vbc.UPF
|
|
MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d
|
|
Pseudo is Norm-conserving + core correction, Zval = 2.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
PseudoPot. # 2 for B read from file:
|
|
./B.pz-vbc.UPF
|
|
MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 157 points, 1 beta functions with:
|
|
l(1) = 0
|
|
|
|
Mode symmetry, C_6v (6mm) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 To be done
|
|
|
|
Representation 2 1 modes -A_1 To be done
|
|
|
|
Representation 3 1 modes -B_2 To be done
|
|
|
|
Representation 4 2 modes -E_1 To be done
|
|
|
|
Representation 5 2 modes -E_1 To be done
|
|
|
|
Representation 6 2 modes -E_2 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 1.7000
|
|
PHONON : 1m58.34s CPU 0m59.57s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 61.4 secs av.it.: 5.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.182E-03
|
|
|
|
iter # 2 total cpu time : 63.3 secs av.it.: 6.7
|
|
thresh= 5.641E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.735E-02
|
|
|
|
iter # 3 total cpu time : 65.0 secs av.it.: 6.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.260E-05
|
|
|
|
iter # 4 total cpu time : 66.9 secs av.it.: 6.8
|
|
thresh= 4.754E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.120E-07
|
|
|
|
iter # 5 total cpu time : 68.7 secs av.it.: 6.8
|
|
thresh= 7.156E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.201E-11
|
|
|
|
iter # 6 total cpu time : 70.7 secs av.it.: 6.9
|
|
thresh= 6.482E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.477E-12
|
|
|
|
iter # 7 total cpu time : 72.4 secs av.it.: 6.2
|
|
thresh= 1.574E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.047E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 74.1 secs av.it.: 4.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.337E-04
|
|
|
|
iter # 2 total cpu time : 75.9 secs av.it.: 6.8
|
|
thresh= 1.827E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.428E-03
|
|
|
|
iter # 3 total cpu time : 77.5 secs av.it.: 5.2
|
|
thresh= 8.017E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.309E-06
|
|
|
|
iter # 4 total cpu time : 79.3 secs av.it.: 6.6
|
|
thresh= 2.076E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.140E-08
|
|
|
|
iter # 5 total cpu time : 81.2 secs av.it.: 6.5
|
|
thresh= 2.672E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.423E-10
|
|
|
|
iter # 6 total cpu time : 84.5 secs av.it.: 7.0
|
|
thresh= 1.193E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.815E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 87.2 secs av.it.: 4.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.225E-07
|
|
|
|
iter # 2 total cpu time : 90.5 secs av.it.: 7.5
|
|
thresh= 4.717E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.933E-09
|
|
|
|
iter # 3 total cpu time : 94.0 secs av.it.: 7.7
|
|
thresh= 4.396E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.851E-10
|
|
|
|
iter # 4 total cpu time : 97.3 secs av.it.: 7.3
|
|
thresh= 2.203E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.200E-11
|
|
|
|
iter # 5 total cpu time : 100.6 secs av.it.: 7.2
|
|
thresh= 6.481E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.211E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 modes # 4 5
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 104.8 secs av.it.: 2.6
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.230E-08
|
|
|
|
iter # 2 total cpu time : 111.7 secs av.it.: 7.7
|
|
thresh= 1.109E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.130E-10
|
|
|
|
iter # 3 total cpu time : 118.4 secs av.it.: 7.5
|
|
thresh= 2.851E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.307E-12
|
|
|
|
iter # 4 total cpu time : 124.2 secs av.it.: 8.1
|
|
thresh= 1.519E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.794E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 modes # 6 7
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 127.3 secs av.it.: 4.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.698E-08
|
|
|
|
iter # 2 total cpu time : 131.3 secs av.it.: 8.2
|
|
thresh= 3.114E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.549E-10
|
|
|
|
iter # 3 total cpu time : 135.0 secs av.it.: 7.1
|
|
thresh= 1.884E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.162E-11
|
|
|
|
iter # 4 total cpu time : 138.6 secs av.it.: 7.2
|
|
thresh= 5.623E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.140E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 modes # 8 9
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 141.8 secs av.it.: 4.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.763E-07
|
|
|
|
iter # 2 total cpu time : 145.9 secs av.it.: 8.3
|
|
thresh= 6.901E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.367E-09
|
|
|
|
iter # 3 total cpu time : 150.0 secs av.it.: 8.3
|
|
thresh= 5.802E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.176E-11
|
|
|
|
iter # 4 total cpu time : 153.8 secs av.it.: 7.6
|
|
thresh= 6.462E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.193E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 2
|
|
List of q in the star:
|
|
1 0.000000000 0.000000000 0.291867841
|
|
2 0.000000000 0.000000000 -0.291867841
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 0.000000000 0.291867841 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 4.393957 [THz] = 146.566644 [cm-1]
|
|
freq ( 2) = 4.393957 [THz] = 146.566644 [cm-1]
|
|
freq ( 3) = 8.097456 [THz] = 270.102073 [cm-1]
|
|
freq ( 4) = 8.097456 [THz] = 270.102073 [cm-1]
|
|
freq ( 5) = 8.384196 [THz] = 279.666668 [cm-1]
|
|
freq ( 6) = 12.541145 [THz] = 418.327562 [cm-1]
|
|
freq ( 7) = 20.186793 [THz] = 673.358920 [cm-1]
|
|
freq ( 8) = 24.290270 [THz] = 810.236179 [cm-1]
|
|
freq ( 9) = 24.290270 [THz] = 810.236179 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_6v (6mm) point group:
|
|
|
|
freq ( 1 - 2) = 146.6 [cm-1] --> E_1
|
|
freq ( 3 - 4) = 270.1 [cm-1] --> E_1
|
|
freq ( 5 - 5) = 279.7 [cm-1] --> A_1
|
|
freq ( 6 - 6) = 418.3 [cm-1] --> A_1
|
|
freq ( 7 - 7) = 673.4 [cm-1] --> B_2
|
|
freq ( 8 - 9) = 810.2 [cm-1] --> E_2
|
|
|
|
Calculation of q = 0.0000000 0.3849002 0.0000000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 379 379 127 6657 6657 1389
|
|
|
|
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 5.8260 a.u.
|
|
unit-cell volume = 195.5871 (a.u.)^3
|
|
number of atoms/cell = 3
|
|
number of atomic types = 2
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 8
|
|
kinetic-energy cutoff = 40.0000 Ry
|
|
charge density cutoff = 160.0000 Ry
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 5.826025 celldm(2)= 0.000000 celldm(3)= 1.142069
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.000000 0.000000 0.000000 )
|
|
a(2) = ( -0.500000 0.866025 0.000000 )
|
|
a(3) = ( 0.000000 0.000000 1.142069 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.000000 0.577350 -0.000000 )
|
|
b(2) = ( 0.000000 1.154701 0.000000 )
|
|
b(3) = ( 0.000000 -0.000000 0.875604 )
|
|
|
|
|
|
PseudoPot. # 1 for Mg read from file:
|
|
./Mg.pz-n-vbc.UPF
|
|
MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d
|
|
Pseudo is Norm-conserving + core correction, Zval = 2.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
PseudoPot. # 2 for B read from file:
|
|
./B.pz-vbc.UPF
|
|
MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 157 points, 1 beta functions with:
|
|
l(1) = 0
|
|
|
|
atomic species valence mass pseudopotential
|
|
Mg 2.00 24.30500 Mg( 1.00)
|
|
B 3.00 10.81100 B ( 1.00)
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|
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24 Sym. Ops., with inversion, found
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Cartesian axes
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|
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site n. atom positions (alat units)
|
|
1 Mg tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 B tau( 2) = ( -0.0000000 0.5773503 0.5710347 )
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3 B tau( 3) = ( 0.5000000 0.2886751 0.5710347 )
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number of k points= 168 Methfessel-Paxton smearing, width (Ry)= 0.0200
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|
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Number of k-points >= 100: set verbosity='high' to print them.
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|
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Dense grid: 6657 G-vectors FFT dimensions: ( 24, 24, 27)
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Largest allocated arrays est. size (Mb) dimensions
|
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Kohn-Sham Wavefunctions 0.10 Mb ( 848, 8)
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NL pseudopotentials 0.08 Mb ( 848, 6)
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Each V/rho on FFT grid 0.24 Mb ( 15552)
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Each G-vector array 0.05 Mb ( 6657)
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G-vector shells 0.00 Mb ( 372)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.41 Mb ( 848, 32)
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Each subspace H/S matrix 0.02 Mb ( 32, 32)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 6, 8)
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|
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The potential is recalculated from file :
|
|
./_ph0/MgB2.q_3/MgB2.save/charge-density.dat
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Starting wfc are 12 atomic wfcs
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.25E-10, avg # of iterations = 16.5
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total cpu time spent up to now is 31.2 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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|
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the Fermi energy is 7.5995 ev
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Writing output data file MgB2.save
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bravais-lattice index = 4
|
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lattice parameter (alat) = 5.8260 a.u.
|
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unit-cell volume = 195.5871 (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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kinetic-energy cut-off = 40.0000 Ry
|
|
charge density cut-off = 160.0000 Ry
|
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convergence threshold = 1.0E-12
|
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beta = 0.7000
|
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number of iterations used = 4
|
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 5.82603 celldm(2)= 0.00000 celldm(3)= 1.14207
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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) = ( 1.0000 0.0000 0.0000 )
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a(2) = ( -0.5000 0.8660 0.0000 )
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a(3) = ( 0.0000 0.0000 1.1421 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.0000 0.5774 -0.0000 )
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b(2) = ( 0.0000 1.1547 0.0000 )
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b(3) = ( 0.0000 -0.0000 0.8756 )
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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 Mg 24.3050 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
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2 B 10.8110 tau( 2) = ( -0.00000 0.57735 0.57103 )
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3 B 10.8110 tau( 3) = ( 0.50000 0.28868 0.57103 )
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Computing dynamical matrix for
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q = ( 0.0000000 0.3849002 0.0000000 )
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4 Sym.Ops. (no q -> -q+G )
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G cutoff = 137.5641 ( 6657 G-vectors) FFT grid: ( 24, 24, 27)
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number of k points= 168 Methfessel-Paxton smearing, width (Ry)= 0.0200
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PseudoPot. # 1 for Mg read from file:
|
|
./Mg.pz-n-vbc.UPF
|
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MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d
|
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Pseudo is Norm-conserving + core correction, Zval = 2.0
|
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Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
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l(1) = 0
|
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l(2) = 1
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|
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PseudoPot. # 2 for B read from file:
|
|
./B.pz-vbc.UPF
|
|
MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 157 points, 1 beta functions with:
|
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l(1) = 0
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Mode symmetry, C_2v (mm2) point group:
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Atomic displacements:
|
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There are 9 irreducible representations
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Representation 1 1 modes -A_1 D_1 S_1 To be done
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Representation 2 1 modes -A_1 D_1 S_1 To be done
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Representation 3 1 modes -A_1 D_1 S_1 To be done
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Representation 4 1 modes -B_1 D_3 S_3 To be done
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Representation 5 1 modes -B_1 D_3 S_3 To be done
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Representation 6 1 modes -B_1 D_3 S_3 To be done
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|
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Representation 7 1 modes -B_2 D_4 S_4 To be done
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Representation 8 1 modes -B_2 D_4 S_4 To be done
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Representation 9 1 modes -B_2 D_4 S_4 To be done
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|
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Alpha used in Ewald sum = 1.7000
|
|
PHONON : 5m47.15s CPU 2m54.30s WALL
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|
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Representation # 1 mode # 1
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Self-consistent Calculation
|
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|
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iter # 1 total cpu time : 177.3 secs av.it.: 4.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.710E-04
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iter # 2 total cpu time : 181.1 secs av.it.: 7.4
|
|
thresh= 1.308E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.914E-03
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iter # 3 total cpu time : 184.3 secs av.it.: 6.0
|
|
thresh= 5.398E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.722E-07
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iter # 4 total cpu time : 189.7 secs av.it.: 7.9
|
|
thresh= 5.218E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.497E-08
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iter # 5 total cpu time : 196.3 secs av.it.: 7.5
|
|
thresh= 2.345E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.148E-09
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|
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iter # 6 total cpu time : 201.1 secs av.it.: 7.1
|
|
thresh= 3.388E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.175E-11
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|
|
iter # 7 total cpu time : 205.9 secs av.it.: 7.0
|
|
thresh= 6.461E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.292E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
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|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 210.5 secs av.it.: 5.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.876E-04
|
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|
|
iter # 2 total cpu time : 215.1 secs av.it.: 7.6
|
|
thresh= 2.424E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.816E-03
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|
|
iter # 3 total cpu time : 219.3 secs av.it.: 6.0
|
|
thresh= 9.907E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.037E-06
|
|
|
|
iter # 4 total cpu time : 225.5 secs av.it.: 7.7
|
|
thresh= 2.244E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.457E-07
|
|
|
|
iter # 5 total cpu time : 229.6 secs av.it.: 7.7
|
|
thresh= 3.818E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.147E-09
|
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|
|
iter # 6 total cpu time : 234.9 secs av.it.: 7.5
|
|
thresh= 5.610E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.852E-10
|
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|
|
iter # 7 total cpu time : 240.1 secs av.it.: 7.0
|
|
thresh= 1.361E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.958E-10
|
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|
|
iter # 8 total cpu time : 244.6 secs av.it.: 6.2
|
|
thresh= 1.720E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.029E-12
|
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|
|
iter # 9 total cpu time : 250.4 secs av.it.: 7.2
|
|
thresh= 2.651E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.513E-13
|
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|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 255.3 secs av.it.: 5.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.876E-04
|
|
|
|
iter # 2 total cpu time : 259.8 secs av.it.: 7.6
|
|
thresh= 2.424E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.816E-03
|
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|
|
iter # 3 total cpu time : 263.9 secs av.it.: 6.0
|
|
thresh= 9.907E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.037E-06
|
|
|
|
iter # 4 total cpu time : 269.5 secs av.it.: 7.7
|
|
thresh= 2.244E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.457E-07
|
|
|
|
iter # 5 total cpu time : 274.4 secs av.it.: 7.7
|
|
thresh= 3.818E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.147E-09
|
|
|
|
iter # 6 total cpu time : 281.1 secs av.it.: 7.5
|
|
thresh= 5.610E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.852E-10
|
|
|
|
iter # 7 total cpu time : 287.6 secs av.it.: 7.0
|
|
thresh= 1.361E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.958E-10
|
|
|
|
iter # 8 total cpu time : 293.5 secs av.it.: 6.2
|
|
thresh= 1.720E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.029E-12
|
|
|
|
iter # 9 total cpu time : 300.0 secs av.it.: 7.2
|
|
thresh= 2.651E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.513E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 mode # 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 304.6 secs av.it.: 3.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.910E-08
|
|
|
|
iter # 2 total cpu time : 310.1 secs av.it.: 7.6
|
|
thresh= 2.431E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.336E-09
|
|
|
|
iter # 3 total cpu time : 315.4 secs av.it.: 7.4
|
|
thresh= 6.584E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.290E-10
|
|
|
|
iter # 4 total cpu time : 321.8 secs av.it.: 7.5
|
|
thresh= 1.513E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.896E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 mode # 5
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 327.2 secs av.it.: 5.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.586E-06
|
|
|
|
iter # 2 total cpu time : 331.6 secs av.it.: 7.8
|
|
thresh= 1.608E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.370E-07
|
|
|
|
iter # 3 total cpu time : 337.1 secs av.it.: 7.7
|
|
thresh= 3.701E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.825E-10
|
|
|
|
iter # 4 total cpu time : 342.3 secs av.it.: 7.6
|
|
thresh= 1.681E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.767E-12
|
|
|
|
iter # 5 total cpu time : 347.0 secs av.it.: 7.2
|
|
thresh= 2.601E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.933E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 mode # 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 353.0 secs av.it.: 5.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.586E-06
|
|
|
|
iter # 2 total cpu time : 360.1 secs av.it.: 7.8
|
|
thresh= 1.608E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.370E-07
|
|
|
|
iter # 3 total cpu time : 367.1 secs av.it.: 7.7
|
|
thresh= 3.701E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.825E-10
|
|
|
|
iter # 4 total cpu time : 374.0 secs av.it.: 7.6
|
|
thresh= 1.681E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.767E-12
|
|
|
|
iter # 5 total cpu time : 380.7 secs av.it.: 7.2
|
|
thresh= 2.601E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.933E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 7 mode # 7
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 386.6 secs av.it.: 5.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.888E-06
|
|
|
|
iter # 2 total cpu time : 393.8 secs av.it.: 7.9
|
|
thresh= 1.699E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.292E-07
|
|
|
|
iter # 3 total cpu time : 400.6 secs av.it.: 7.5
|
|
thresh= 4.787E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.897E-10
|
|
|
|
iter # 4 total cpu time : 407.5 secs av.it.: 7.5
|
|
thresh= 1.702E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.021E-11
|
|
|
|
iter # 5 total cpu time : 414.1 secs av.it.: 7.1
|
|
thresh= 4.496E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.596E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 8 mode # 8
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 420.1 secs av.it.: 5.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.888E-06
|
|
|
|
iter # 2 total cpu time : 427.2 secs av.it.: 7.9
|
|
thresh= 1.699E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.292E-07
|
|
|
|
iter # 3 total cpu time : 434.1 secs av.it.: 7.5
|
|
thresh= 4.787E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.897E-10
|
|
|
|
iter # 4 total cpu time : 440.9 secs av.it.: 7.5
|
|
thresh= 1.702E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.021E-11
|
|
|
|
iter # 5 total cpu time : 447.5 secs av.it.: 7.1
|
|
thresh= 4.496E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.596E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 9 mode # 9
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 452.4 secs av.it.: 3.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.656E-08
|
|
|
|
iter # 2 total cpu time : 458.0 secs av.it.: 7.7
|
|
thresh= 3.107E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.032E-08
|
|
|
|
iter # 3 total cpu time : 462.5 secs av.it.: 7.4
|
|
thresh= 1.016E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.543E-10
|
|
|
|
iter # 4 total cpu time : 466.5 secs av.it.: 7.4
|
|
thresh= 2.132E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.970E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 6
|
|
List of q in the star:
|
|
1 0.000000000 0.384900179 0.000000000
|
|
2 0.333333333 0.192450090 0.000000000
|
|
3 -0.333333333 0.192450090 0.000000000
|
|
4 0.000000000 -0.384900179 0.000000000
|
|
5 -0.333333333 -0.192450090 0.000000000
|
|
6 0.333333333 -0.192450090 0.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 0.384900179 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 6.417542 [THz] = 214.066174 [cm-1]
|
|
freq ( 2) = 6.793753 [THz] = 226.615201 [cm-1]
|
|
freq ( 3) = 8.963802 [THz] = 299.000244 [cm-1]
|
|
freq ( 4) = 10.851698 [THz] = 361.973681 [cm-1]
|
|
freq ( 5) = 12.931842 [THz] = 431.359808 [cm-1]
|
|
freq ( 6) = 17.231991 [THz] = 574.797363 [cm-1]
|
|
freq ( 7) = 19.151205 [THz] = 638.815428 [cm-1]
|
|
freq ( 8) = 19.975150 [THz] = 666.299293 [cm-1]
|
|
freq ( 9) = 23.069427 [THz] = 769.513270 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
freq ( 1 - 1) = 214.1 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 2 - 2) = 226.6 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 3 - 3) = 299.0 [cm-1] --> A_1 D_1 S_1
|
|
freq ( 4 - 4) = 362.0 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 5 - 5) = 431.4 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 6 - 6) = 574.8 [cm-1] --> A_1 D_1 S_1
|
|
freq ( 7 - 7) = 638.8 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 8 - 8) = 666.3 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 9 - 9) = 769.5 [cm-1] --> A_1 D_1 S_1
|
|
|
|
Calculation of q = 0.0000000 0.3849002 0.2918678
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 379 379 139 6657 6657 1427
|
|
|
|
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 5.8260 a.u.
|
|
unit-cell volume = 195.5871 (a.u.)^3
|
|
number of atoms/cell = 3
|
|
number of atomic types = 2
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 8
|
|
kinetic-energy cutoff = 40.0000 Ry
|
|
charge density cutoff = 160.0000 Ry
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 5.826025 celldm(2)= 0.000000 celldm(3)= 1.142069
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.000000 0.000000 0.000000 )
|
|
a(2) = ( -0.500000 0.866025 0.000000 )
|
|
a(3) = ( 0.000000 0.000000 1.142069 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.000000 0.577350 -0.000000 )
|
|
b(2) = ( 0.000000 1.154701 0.000000 )
|
|
b(3) = ( 0.000000 -0.000000 0.875604 )
|
|
|
|
|
|
PseudoPot. # 1 for Mg read from file:
|
|
./Mg.pz-n-vbc.UPF
|
|
MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d
|
|
Pseudo is Norm-conserving + core correction, Zval = 2.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
PseudoPot. # 2 for B read from file:
|
|
./B.pz-vbc.UPF
|
|
MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 157 points, 1 beta functions with:
|
|
l(1) = 0
|
|
|
|
atomic species valence mass pseudopotential
|
|
Mg 2.00 24.30500 Mg( 1.00)
|
|
B 3.00 10.81100 B ( 1.00)
|
|
|
|
24 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Mg tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 B tau( 2) = ( -0.0000000 0.5773503 0.5710347 )
|
|
3 B tau( 3) = ( 0.5000000 0.2886751 0.5710347 )
|
|
|
|
number of k points= 252 Methfessel-Paxton smearing, width (Ry)= 0.0200
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 6657 G-vectors FFT dimensions: ( 24, 24, 27)
|
|
|
|
Largest allocated arrays est. size (Mb) dimensions
|
|
Kohn-Sham Wavefunctions 0.10 Mb ( 848, 8)
|
|
NL pseudopotentials 0.08 Mb ( 848, 6)
|
|
Each V/rho on FFT grid 0.24 Mb ( 15552)
|
|
Each G-vector array 0.05 Mb ( 6657)
|
|
G-vector shells 0.00 Mb ( 372)
|
|
Largest temporary arrays est. size (Mb) dimensions
|
|
Auxiliary wavefunctions 0.41 Mb ( 848, 32)
|
|
Each subspace H/S matrix 0.02 Mb ( 32, 32)
|
|
Each <psi_i|beta_j> matrix 0.00 Mb ( 6, 8)
|
|
|
|
The potential is recalculated from file :
|
|
./_ph0/MgB2.q_4/MgB2.save/charge-density.dat
|
|
|
|
Starting wfc are 12 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 16.9
|
|
|
|
total cpu time spent up to now is 83.3 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 7.5995 ev
|
|
|
|
Writing output data file MgB2.save
|
|
|
|
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 5.8260 a.u.
|
|
unit-cell volume = 195.5871 (a.u.)^3
|
|
number of atoms/cell = 3
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 40.0000 Ry
|
|
charge density cut-off = 160.0000 Ry
|
|
convergence threshold = 1.0E-12
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 5.82603 celldm(2)= 0.00000 celldm(3)= 1.14207
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.0000 0.0000 0.0000 )
|
|
a(2) = ( -0.5000 0.8660 0.0000 )
|
|
a(3) = ( 0.0000 0.0000 1.1421 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.0000 0.5774 -0.0000 )
|
|
b(2) = ( 0.0000 1.1547 0.0000 )
|
|
b(3) = ( 0.0000 -0.0000 0.8756 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Mg 24.3050 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 B 10.8110 tau( 2) = ( -0.00000 0.57735 0.57103 )
|
|
3 B 10.8110 tau( 3) = ( 0.50000 0.28868 0.57103 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 0.3849002 0.2918678 )
|
|
|
|
2 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 137.5641 ( 6657 G-vectors) FFT grid: ( 24, 24, 27)
|
|
|
|
number of k points= 252 Methfessel-Paxton smearing, width (Ry)= 0.0200
|
|
|
|
PseudoPot. # 1 for Mg read from file:
|
|
./Mg.pz-n-vbc.UPF
|
|
MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d
|
|
Pseudo is Norm-conserving + core correction, Zval = 2.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
PseudoPot. # 2 for B read from file:
|
|
./B.pz-vbc.UPF
|
|
MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 157 points, 1 beta functions with:
|
|
l(1) = 0
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 9 irreducible representations
|
|
|
|
Representation 1 1 modes -A' To be done
|
|
|
|
Representation 2 1 modes -A' To be done
|
|
|
|
Representation 3 1 modes -A' To be done
|
|
|
|
Representation 4 1 modes -A' To be done
|
|
|
|
Representation 5 1 modes -A' To be done
|
|
|
|
Representation 6 1 modes -A' To be done
|
|
|
|
Representation 7 1 modes -A'' To be done
|
|
|
|
Representation 8 1 modes -A'' To be done
|
|
|
|
Representation 9 1 modes -A'' To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 1.7000
|
|
PHONON : 17m14.48s CPU 8m39.53s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 528.4 secs av.it.: 4.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.100E-05
|
|
|
|
iter # 2 total cpu time : 538.3 secs av.it.: 8.2
|
|
thresh= 4.582E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.279E-04
|
|
|
|
iter # 3 total cpu time : 546.2 secs av.it.: 7.0
|
|
thresh= 1.131E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.763E-07
|
|
|
|
iter # 4 total cpu time : 556.3 secs av.it.: 7.9
|
|
thresh= 5.257E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.471E-09
|
|
|
|
iter # 5 total cpu time : 566.5 secs av.it.: 7.7
|
|
thresh= 4.971E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.931E-11
|
|
|
|
iter # 6 total cpu time : 574.9 secs av.it.: 8.1
|
|
thresh= 7.022E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.830E-12
|
|
|
|
iter # 7 total cpu time : 585.8 secs av.it.: 8.4
|
|
thresh= 1.353E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.569E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 596.1 secs av.it.: 5.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.413E-05
|
|
|
|
iter # 2 total cpu time : 606.2 secs av.it.: 8.5
|
|
thresh= 6.643E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.008E-04
|
|
|
|
iter # 3 total cpu time : 613.6 secs av.it.: 7.2
|
|
thresh= 1.417E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.467E-06
|
|
|
|
iter # 4 total cpu time : 621.9 secs av.it.: 7.8
|
|
thresh= 2.114E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.144E-09
|
|
|
|
iter # 5 total cpu time : 631.0 secs av.it.: 8.5
|
|
thresh= 7.172E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.640E-10
|
|
|
|
iter # 6 total cpu time : 639.2 secs av.it.: 8.6
|
|
thresh= 1.281E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.708E-11
|
|
|
|
iter # 7 total cpu time : 647.9 secs av.it.: 8.2
|
|
thresh= 8.190E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.388E-11
|
|
|
|
iter # 8 total cpu time : 657.7 secs av.it.: 7.8
|
|
thresh= 3.726E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.482E-11
|
|
|
|
iter # 9 total cpu time : 668.5 secs av.it.: 7.3
|
|
thresh= 3.849E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.443E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 678.3 secs av.it.: 5.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.679E-05
|
|
|
|
iter # 2 total cpu time : 688.8 secs av.it.: 8.7
|
|
thresh= 5.176E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.125E-05
|
|
|
|
iter # 3 total cpu time : 698.8 secs av.it.: 7.4
|
|
thresh= 9.553E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.203E-06
|
|
|
|
iter # 4 total cpu time : 708.6 secs av.it.: 7.7
|
|
thresh= 2.491E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.919E-09
|
|
|
|
iter # 5 total cpu time : 719.1 secs av.it.: 8.7
|
|
thresh= 7.014E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.511E-10
|
|
|
|
iter # 6 total cpu time : 727.9 secs av.it.: 8.5
|
|
thresh= 1.874E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.270E-11
|
|
|
|
iter # 7 total cpu time : 735.4 secs av.it.: 8.1
|
|
thresh= 9.094E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.407E-12
|
|
|
|
iter # 8 total cpu time : 744.2 secs av.it.: 8.2
|
|
thresh= 2.531E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.129E-11
|
|
|
|
iter # 9 total cpu time : 750.9 secs av.it.: 7.1
|
|
thresh= 4.614E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.426E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 mode # 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 760.0 secs av.it.: 5.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.187E-04
|
|
|
|
iter # 2 total cpu time : 771.0 secs av.it.: 8.4
|
|
thresh= 1.089E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.052E-04
|
|
|
|
iter # 3 total cpu time : 777.7 secs av.it.: 7.0
|
|
thresh= 2.656E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.426E-06
|
|
|
|
iter # 4 total cpu time : 786.1 secs av.it.: 8.1
|
|
thresh= 1.558E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.157E-08
|
|
|
|
iter # 5 total cpu time : 796.1 secs av.it.: 8.5
|
|
thresh= 1.075E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.855E-10
|
|
|
|
iter # 6 total cpu time : 805.0 secs av.it.: 8.3
|
|
thresh= 2.420E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.144E-11
|
|
|
|
iter # 7 total cpu time : 814.6 secs av.it.: 8.1
|
|
thresh= 9.024E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.386E-11
|
|
|
|
iter # 8 total cpu time : 823.9 secs av.it.: 7.8
|
|
thresh= 4.885E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.306E-11
|
|
|
|
iter # 9 total cpu time : 834.6 secs av.it.: 7.3
|
|
thresh= 5.750E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.226E-12
|
|
|
|
iter # 10 total cpu time : 846.0 secs av.it.: 7.9
|
|
thresh= 1.492E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.171E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 mode # 5
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 856.4 secs av.it.: 5.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.360E-04
|
|
|
|
iter # 2 total cpu time : 868.3 secs av.it.: 8.3
|
|
thresh= 1.166E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.143E-04
|
|
|
|
iter # 3 total cpu time : 878.7 secs av.it.: 7.0
|
|
thresh= 2.854E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.215E-06
|
|
|
|
iter # 4 total cpu time : 890.4 secs av.it.: 8.1
|
|
thresh= 1.488E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.160E-08
|
|
|
|
iter # 5 total cpu time : 900.6 secs av.it.: 8.4
|
|
thresh= 1.077E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.821E-10
|
|
|
|
iter # 6 total cpu time : 910.1 secs av.it.: 8.2
|
|
thresh= 2.612E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.543E-11
|
|
|
|
iter # 7 total cpu time : 918.7 secs av.it.: 8.2
|
|
thresh= 8.685E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.299E-11
|
|
|
|
iter # 8 total cpu time : 927.8 secs av.it.: 8.0
|
|
thresh= 3.605E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.738E-11
|
|
|
|
iter # 9 total cpu time : 937.1 secs av.it.: 7.3
|
|
thresh= 5.232E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.683E-12
|
|
|
|
iter # 10 total cpu time : 945.8 secs av.it.: 7.8
|
|
thresh= 1.297E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.206E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 mode # 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 952.2 secs av.it.: 4.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.549E-05
|
|
|
|
iter # 2 total cpu time : 963.6 secs av.it.: 8.2
|
|
thresh= 3.936E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.041E-04
|
|
|
|
iter # 3 total cpu time : 972.2 secs av.it.: 6.9
|
|
thresh= 1.020E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.288E-08
|
|
|
|
iter # 4 total cpu time : 981.0 secs av.it.: 8.2
|
|
thresh= 2.879E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.485E-09
|
|
|
|
iter # 5 total cpu time : 988.7 secs av.it.: 8.3
|
|
thresh= 3.853E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.889E-10
|
|
|
|
iter # 6 total cpu time : 997.0 secs av.it.: 8.1
|
|
thresh= 1.375E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.201E-11
|
|
|
|
iter # 7 total cpu time : 1005.5 secs av.it.: 8.2
|
|
thresh= 4.691E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.289E-12
|
|
|
|
iter # 8 total cpu time : 1013.4 secs av.it.: 7.9
|
|
thresh= 1.513E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.238E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 7 mode # 7
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1017.9 secs av.it.: 3.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.531E-08
|
|
|
|
iter # 2 total cpu time : 1026.4 secs av.it.: 7.8
|
|
thresh= 2.129E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.277E-09
|
|
|
|
iter # 3 total cpu time : 1034.7 secs av.it.: 7.7
|
|
thresh= 5.724E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.346E-11
|
|
|
|
iter # 4 total cpu time : 1044.2 secs av.it.: 8.0
|
|
thresh= 7.966E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.163E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 8 mode # 8
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1052.6 secs av.it.: 5.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.251E-06
|
|
|
|
iter # 2 total cpu time : 1061.6 secs av.it.: 8.2
|
|
thresh= 1.500E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.541E-08
|
|
|
|
iter # 3 total cpu time : 1068.9 secs av.it.: 8.1
|
|
thresh= 3.089E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.645E-10
|
|
|
|
iter # 4 total cpu time : 1078.5 secs av.it.: 7.8
|
|
thresh= 1.626E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.869E-12
|
|
|
|
iter # 5 total cpu time : 1087.3 secs av.it.: 7.6
|
|
thresh= 2.423E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.334E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 9 mode # 9
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1093.8 secs av.it.: 5.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.251E-06
|
|
|
|
iter # 2 total cpu time : 1103.0 secs av.it.: 8.2
|
|
thresh= 1.500E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.541E-08
|
|
|
|
iter # 3 total cpu time : 1114.5 secs av.it.: 8.1
|
|
thresh= 3.089E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.645E-10
|
|
|
|
iter # 4 total cpu time : 1124.0 secs av.it.: 7.8
|
|
thresh= 1.626E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.869E-12
|
|
|
|
iter # 5 total cpu time : 1131.6 secs av.it.: 7.6
|
|
thresh= 2.423E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.334E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 12
|
|
List of q in the star:
|
|
1 0.000000000 0.384900179 0.291867841
|
|
2 0.000000000 0.384900179 -0.291867841
|
|
3 0.333333333 0.192450090 0.291867841
|
|
4 -0.333333333 0.192450090 0.291867841
|
|
5 0.000000000 -0.384900179 0.291867841
|
|
6 -0.333333333 -0.192450090 0.291867841
|
|
7 0.333333333 -0.192450090 0.291867841
|
|
8 0.000000000 -0.384900179 -0.291867841
|
|
9 0.333333333 -0.192450090 -0.291867841
|
|
10 -0.333333333 -0.192450090 -0.291867841
|
|
11 0.333333333 0.192450090 -0.291867841
|
|
12 -0.333333333 0.192450090 -0.291867841
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 0.384900179 0.291867841 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 7.236816 [THz] = 241.394184 [cm-1]
|
|
freq ( 2) = 7.522090 [THz] = 250.909920 [cm-1]
|
|
freq ( 3) = 8.590947 [THz] = 286.563135 [cm-1]
|
|
freq ( 4) = 12.591055 [THz] = 419.992376 [cm-1]
|
|
freq ( 5) = 12.715107 [THz] = 424.130322 [cm-1]
|
|
freq ( 6) = 17.647832 [THz] = 588.668302 [cm-1]
|
|
freq ( 7) = 18.646876 [THz] = 621.992825 [cm-1]
|
|
freq ( 8) = 19.930813 [THz] = 664.820374 [cm-1]
|
|
freq ( 9) = 23.958481 [THz] = 799.168915 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
freq ( 1 - 1) = 241.4 [cm-1] --> A''
|
|
freq ( 2 - 2) = 250.9 [cm-1] --> A'
|
|
freq ( 3 - 3) = 286.6 [cm-1] --> A'
|
|
freq ( 4 - 4) = 420.0 [cm-1] --> A'
|
|
freq ( 5 - 5) = 424.1 [cm-1] --> A''
|
|
freq ( 6 - 6) = 588.7 [cm-1] --> A'
|
|
freq ( 7 - 7) = 622.0 [cm-1] --> A'
|
|
freq ( 8 - 8) = 664.8 [cm-1] --> A''
|
|
freq ( 9 - 9) = 799.2 [cm-1] --> A'
|
|
|
|
Calculation of q = 0.3333333 0.5773503 0.0000000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 379 379 151 6657 6657 1583
|
|
|
|
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 5.8260 a.u.
|
|
unit-cell volume = 195.5871 (a.u.)^3
|
|
number of atoms/cell = 3
|
|
number of atomic types = 2
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 8
|
|
kinetic-energy cutoff = 40.0000 Ry
|
|
charge density cutoff = 160.0000 Ry
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 5.826025 celldm(2)= 0.000000 celldm(3)= 1.142069
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.000000 0.000000 0.000000 )
|
|
a(2) = ( -0.500000 0.866025 0.000000 )
|
|
a(3) = ( 0.000000 0.000000 1.142069 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.000000 0.577350 -0.000000 )
|
|
b(2) = ( 0.000000 1.154701 0.000000 )
|
|
b(3) = ( 0.000000 -0.000000 0.875604 )
|
|
|
|
|
|
PseudoPot. # 1 for Mg read from file:
|
|
./Mg.pz-n-vbc.UPF
|
|
MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d
|
|
Pseudo is Norm-conserving + core correction, Zval = 2.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
PseudoPot. # 2 for B read from file:
|
|
./B.pz-vbc.UPF
|
|
MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 157 points, 1 beta functions with:
|
|
l(1) = 0
|
|
|
|
atomic species valence mass pseudopotential
|
|
Mg 2.00 24.30500 Mg( 1.00)
|
|
B 3.00 10.81100 B ( 1.00)
|
|
|
|
24 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Mg tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 B tau( 2) = ( -0.0000000 0.5773503 0.5710347 )
|
|
3 B tau( 3) = ( 0.5000000 0.2886751 0.5710347 )
|
|
|
|
number of k points= 80 Methfessel-Paxton smearing, width (Ry)= 0.0200
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
|
|
k( 2) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.1459339), wk = 0.0185185
|
|
k( 4) = ( 0.3333333 0.5773503 0.1459339), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 0.0000000 0.2918678), wk = 0.0185185
|
|
k( 6) = ( 0.3333333 0.5773503 0.2918678), wk = 0.0000000
|
|
k( 7) = ( 0.0000000 0.0000000 -0.4378018), wk = 0.0092593
|
|
k( 8) = ( 0.3333333 0.5773503 -0.4378018), wk = 0.0000000
|
|
k( 9) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0555556
|
|
k( 10) = ( 0.3333333 0.7698004 0.0000000), wk = 0.0000000
|
|
k( 11) = ( 0.0000000 0.1924501 0.1459339), wk = 0.1111111
|
|
k( 12) = ( 0.3333333 0.7698004 0.1459339), wk = 0.0000000
|
|
k( 13) = ( 0.0000000 0.1924501 0.2918678), wk = 0.1111111
|
|
k( 14) = ( 0.3333333 0.7698004 0.2918678), wk = 0.0000000
|
|
k( 15) = ( 0.0000000 0.1924501 -0.4378018), wk = 0.0555556
|
|
k( 16) = ( 0.3333333 0.7698004 -0.4378018), wk = 0.0000000
|
|
k( 17) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0555556
|
|
k( 18) = ( 0.3333333 0.9622504 0.0000000), wk = 0.0000000
|
|
k( 19) = ( 0.0000000 0.3849002 0.1459339), wk = 0.1111111
|
|
k( 20) = ( 0.3333333 0.9622504 0.1459339), wk = 0.0000000
|
|
k( 21) = ( 0.0000000 0.3849002 0.2918678), wk = 0.1111111
|
|
k( 22) = ( 0.3333333 0.9622504 0.2918678), wk = 0.0000000
|
|
k( 23) = ( 0.0000000 0.3849002 -0.4378018), wk = 0.0555556
|
|
k( 24) = ( 0.3333333 0.9622504 -0.4378018), wk = 0.0000000
|
|
k( 25) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778
|
|
k( 26) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 27) = ( 0.0000000 -0.5773503 0.1459339), wk = 0.0555556
|
|
k( 28) = ( 0.3333333 0.0000000 0.1459339), wk = 0.0000000
|
|
k( 29) = ( 0.0000000 -0.5773503 0.2918678), wk = 0.0555556
|
|
k( 30) = ( 0.3333333 0.0000000 0.2918678), wk = 0.0000000
|
|
k( 31) = ( 0.0000000 -0.5773503 -0.4378018), wk = 0.0277778
|
|
k( 32) = ( 0.3333333 0.0000000 -0.4378018), wk = 0.0000000
|
|
k( 33) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0277778
|
|
k( 34) = ( 0.5000000 0.8660254 0.0000000), wk = 0.0000000
|
|
k( 35) = ( 0.1666667 0.2886751 0.1459339), wk = 0.0555556
|
|
k( 36) = ( 0.5000000 0.8660254 0.1459339), wk = 0.0000000
|
|
k( 37) = ( 0.1666667 0.2886751 0.2918678), wk = 0.0555556
|
|
k( 38) = ( 0.5000000 0.8660254 0.2918678), wk = 0.0000000
|
|
k( 39) = ( 0.1666667 0.2886751 -0.4378018), wk = 0.0277778
|
|
k( 40) = ( 0.5000000 0.8660254 -0.4378018), wk = 0.0000000
|
|
k( 41) = ( 0.1666667 0.4811252 0.0000000), wk = 0.0555556
|
|
k( 42) = ( 0.5000000 1.0584755 0.0000000), wk = 0.0000000
|
|
k( 43) = ( 0.1666667 0.4811252 0.1459339), wk = 0.1111111
|
|
k( 44) = ( 0.5000000 1.0584755 0.1459339), wk = 0.0000000
|
|
k( 45) = ( 0.1666667 0.4811252 0.2918678), wk = 0.1111111
|
|
k( 46) = ( 0.5000000 1.0584755 0.2918678), wk = 0.0000000
|
|
k( 47) = ( 0.1666667 0.4811252 -0.4378018), wk = 0.0555556
|
|
k( 48) = ( 0.5000000 1.0584755 -0.4378018), wk = 0.0000000
|
|
k( 49) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0092593
|
|
k( 50) = ( 0.6666667 1.1547005 0.0000000), wk = 0.0000000
|
|
k( 51) = ( 0.3333333 0.5773503 0.1459339), wk = 0.0185185
|
|
k( 52) = ( 0.6666667 1.1547005 0.1459339), wk = 0.0000000
|
|
k( 53) = ( 0.3333333 0.5773503 0.2918678), wk = 0.0185185
|
|
k( 54) = ( 0.6666667 1.1547005 0.2918678), wk = 0.0000000
|
|
k( 55) = ( 0.3333333 0.5773503 -0.4378018), wk = 0.0092593
|
|
k( 56) = ( 0.6666667 1.1547005 -0.4378018), wk = 0.0000000
|
|
k( 57) = ( -0.1666667 -0.2886751 0.0000000), wk = 0.0277778
|
|
k( 58) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0000000
|
|
k( 59) = ( -0.1666667 -0.2886751 -0.1459339), wk = 0.0555556
|
|
k( 60) = ( 0.1666667 0.2886751 -0.1459339), wk = 0.0000000
|
|
k( 61) = ( -0.1666667 -0.2886751 -0.2918678), wk = 0.0555556
|
|
k( 62) = ( 0.1666667 0.2886751 -0.2918678), wk = 0.0000000
|
|
k( 63) = ( -0.1666667 -0.2886751 0.4378018), wk = 0.0277778
|
|
k( 64) = ( 0.1666667 0.2886751 0.4378018), wk = 0.0000000
|
|
k( 65) = ( -0.1666667 -0.4811252 0.0000000), wk = 0.0555556
|
|
k( 66) = ( 0.1666667 0.0962250 0.0000000), wk = 0.0000000
|
|
k( 67) = ( -0.1666667 -0.4811252 -0.1459339), wk = 0.1111111
|
|
k( 68) = ( 0.1666667 0.0962250 -0.1459339), wk = 0.0000000
|
|
k( 69) = ( -0.1666667 -0.4811252 -0.2918678), wk = 0.1111111
|
|
k( 70) = ( 0.1666667 0.0962250 -0.2918678), wk = 0.0000000
|
|
k( 71) = ( -0.1666667 -0.4811252 0.4378018), wk = 0.0555556
|
|
k( 72) = ( 0.1666667 0.0962250 0.4378018), wk = 0.0000000
|
|
k( 73) = ( -0.3333333 -0.5773503 0.0000000), wk = 0.0092593
|
|
k( 74) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 75) = ( -0.3333333 -0.5773503 -0.1459339), wk = 0.0185185
|
|
k( 76) = ( 0.0000000 0.0000000 -0.1459339), wk = 0.0000000
|
|
k( 77) = ( -0.3333333 -0.5773503 -0.2918678), wk = 0.0185185
|
|
k( 78) = ( 0.0000000 0.0000000 -0.2918678), wk = 0.0000000
|
|
k( 79) = ( -0.3333333 -0.5773503 0.4378018), wk = 0.0092593
|
|
k( 80) = ( 0.0000000 0.0000000 0.4378018), wk = 0.0000000
|
|
|
|
Dense grid: 6657 G-vectors FFT dimensions: ( 24, 24, 27)
|
|
|
|
Largest allocated arrays est. size (Mb) dimensions
|
|
Kohn-Sham Wavefunctions 0.10 Mb ( 848, 8)
|
|
NL pseudopotentials 0.08 Mb ( 848, 6)
|
|
Each V/rho on FFT grid 0.24 Mb ( 15552)
|
|
Each G-vector array 0.05 Mb ( 6657)
|
|
G-vector shells 0.00 Mb ( 372)
|
|
Largest temporary arrays est. size (Mb) dimensions
|
|
Auxiliary wavefunctions 0.41 Mb ( 848, 32)
|
|
Each subspace H/S matrix 0.02 Mb ( 32, 32)
|
|
Each <psi_i|beta_j> matrix 0.00 Mb ( 6, 8)
|
|
|
|
The potential is recalculated from file :
|
|
./_ph0/MgB2.q_5/MgB2.save/charge-density.dat
|
|
|
|
Starting wfc are 12 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 15.0
|
|
|
|
total cpu time spent up to now is 98.3 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 823 PWs) bands (ev):
|
|
|
|
-4.8920 4.4876 7.8586 7.8586 9.1717 13.7666 13.7666 15.6202
|
|
|
|
k = 0.3333 0.5774 0.0000 ( 840 PWs) bands (ev):
|
|
|
|
0.2679 0.2679 1.6007 9.3639 9.3639 13.6560 13.6560 16.2733
|
|
|
|
k = 0.0000 0.0000 0.1459 ( 829 PWs) bands (ev):
|
|
|
|
-4.6565 2.9830 7.9436 7.9436 11.2384 13.8744 13.8744 15.5734
|
|
|
|
k = 0.3333 0.5774 0.1459 ( 840 PWs) bands (ev):
|
|
|
|
0.4571 0.4571 1.7462 8.0156 8.0156 13.5928 15.4471 15.4471
|
|
|
|
k = 0.0000 0.0000 0.2919 ( 842 PWs) bands (ev):
|
|
|
|
-4.0428 0.9334 8.1152 8.1152 14.1254 14.1254 14.9233 15.4639
|
|
|
|
k = 0.3333 0.5774 0.2919 ( 843 PWs) bands (ev):
|
|
|
|
0.9258 0.9258 2.0703 6.2151 6.2151 11.6102 18.2508 18.2508
|
|
|
|
k = 0.0000 0.0000-0.4378 ( 830 PWs) bands (ev):
|
|
|
|
-3.5892 -0.0376 8.2124 8.2124 14.2695 14.2695 15.4102 17.3717
|
|
|
|
k = 0.3333 0.5774-0.4378 ( 834 PWs) bands (ev):
|
|
|
|
1.2395 1.2395 2.2539 5.4192 5.4192 10.8573 19.3932 19.3932
|
|
|
|
k = 0.0000 0.1925 0.0000 ( 828 PWs) bands (ev):
|
|
|
|
-4.4133 4.9707 5.8299 6.9353 9.6029 13.3185 15.6552 15.8614
|
|
|
|
k = 0.3333 0.7698 0.0000 ( 840 PWs) bands (ev):
|
|
|
|
-1.6314 1.1018 3.7108 7.6178 11.0665 12.1994 13.7802 15.3013
|
|
|
|
k = 0.0000 0.1925 0.1459 ( 824 PWs) bands (ev):
|
|
|
|
-4.1816 3.4802 5.9579 7.0187 11.6032 13.4989 14.6591 15.7675
|
|
|
|
k = 0.3333 0.7698 0.1459 ( 839 PWs) bands (ev):
|
|
|
|
-1.4269 1.2768 3.8335 6.2483 9.6018 13.9294 14.3294 15.5576
|
|
|
|
k = 0.0000 0.1925 0.2919 ( 832 PWs) bands (ev):
|
|
|
|
-3.5841 1.4574 6.2251 7.1928 13.2133 13.8384 15.4221 16.0179
|
|
|
|
k = 0.3333 0.7698 0.2919 ( 835 PWs) bands (ev):
|
|
|
|
-0.9147 1.6956 4.0880 4.3998 7.8157 13.2602 15.1456 17.7314
|
|
|
|
k = 0.0000 0.1925-0.4378 ( 836 PWs) bands (ev):
|
|
|
|
-3.1489 0.5073 6.3775 7.2876 12.7525 14.0596 16.1708 17.7204
|
|
|
|
k = 0.3333 0.7698-0.4378 ( 832 PWs) bands (ev):
|
|
|
|
-0.5653 1.9636 3.5121 4.2848 7.0568 12.6562 15.3241 19.6518
|
|
|
|
k = 0.0000 0.3849 0.0000 ( 838 PWs) bands (ev):
|
|
|
|
-2.9981 2.4180 5.7343 6.3630 10.7939 12.5041 12.7022 16.0909
|
|
|
|
k = 0.3333 0.9623 0.0000 ( 838 PWs) bands (ev):
|
|
|
|
-2.9981 2.4180 5.7343 6.3630 10.7939 12.5041 12.7022 16.0909
|
|
|
|
k = 0.0000 0.3849 0.1459 ( 834 PWs) bands (ev):
|
|
|
|
-2.7803 2.5770 4.9331 5.8167 11.0904 12.3822 13.3761 17.5059
|
|
|
|
k = 0.3333 0.9623 0.1459 ( 834 PWs) bands (ev):
|
|
|
|
-2.7803 2.5770 4.9331 5.8167 11.0904 12.3822 13.3761 17.5059
|
|
|
|
k = 0.0000 0.3849 0.2919 ( 835 PWs) bands (ev):
|
|
|
|
-2.2279 2.8510 3.0919 5.9909 9.4738 13.0946 16.4302 17.8035
|
|
|
|
k = 0.3333 0.9623 0.2919 ( 835 PWs) bands (ev):
|
|
|
|
-2.2279 2.8510 3.0919 5.9909 9.4738 13.0946 16.4302 17.8035
|
|
|
|
k = 0.0000 0.3849-0.4378 ( 840 PWs) bands (ev):
|
|
|
|
-1.8411 2.0800 3.1991 6.0865 8.7767 13.4657 16.7063 19.4609
|
|
|
|
k = 0.3333 0.9623-0.4378 ( 840 PWs) bands (ev):
|
|
|
|
-1.8411 2.0800 3.1991 6.0865 8.7767 13.4657 16.7063 19.4609
|
|
|
|
k = 0.0000-0.5774 0.0000 ( 848 PWs) bands (ev):
|
|
|
|
-1.0050 -0.3283 5.2805 7.7878 10.5204 11.5418 12.7216 14.4586
|
|
|
|
k = 0.3333 0.0000 0.0000 ( 846 PWs) bands (ev):
|
|
|
|
-3.4660 3.9478 4.9333 5.9177 10.5523 13.7269 14.4965 15.0799
|
|
|
|
k = 0.0000-0.5774 0.1459 ( 848 PWs) bands (ev):
|
|
|
|
-0.8028 -0.1437 5.3620 6.4846 8.8274 12.1499 14.5658 16.0367
|
|
|
|
k = 0.3333 0.0000 0.1459 ( 829 PWs) bands (ev):
|
|
|
|
-3.2435 4.0964 4.4215 5.0997 12.3409 12.5092 14.6174 15.8769
|
|
|
|
k = 0.0000-0.5774 0.2919 ( 820 PWs) bands (ev):
|
|
|
|
-0.2886 0.2991 4.6592 5.5390 6.9465 12.7943 16.7359 17.9519
|
|
|
|
k = 0.3333 0.0000 0.2919 ( 834 PWs) bands (ev):
|
|
|
|
-2.6765 2.4784 4.4360 5.3085 10.7641 14.6701 15.2931 16.4758
|
|
|
|
k = 0.0000-0.5774-0.4378 ( 820 PWs) bands (ev):
|
|
|
|
0.0706 0.5717 3.8177 5.6350 6.1638 13.2119 16.1449 20.4461
|
|
|
|
k = 0.3333 0.0000-0.4378 ( 842 PWs) bands (ev):
|
|
|
|
-2.2750 1.5717 4.6397 5.4332 10.1142 14.5194 15.2266 16.7189
|
|
|
|
k = 0.1667 0.2887 0.0000 ( 846 PWs) bands (ev):
|
|
|
|
-3.4660 3.9478 4.9333 5.9177 10.5523 13.7269 14.4965 15.0799
|
|
|
|
k = 0.5000 0.8660 0.0000 ( 848 PWs) bands (ev):
|
|
|
|
-1.0050 -0.3283 5.2805 7.7878 10.5204 11.5418 12.7216 14.4586
|
|
|
|
k = 0.1667 0.2887 0.1459 ( 829 PWs) bands (ev):
|
|
|
|
-3.2435 4.0964 4.4215 5.0997 12.3409 12.5092 14.6174 15.8769
|
|
|
|
k = 0.5000 0.8660 0.1459 ( 848 PWs) bands (ev):
|
|
|
|
-0.8028 -0.1437 5.3620 6.4846 8.8274 12.1499 14.5658 16.0367
|
|
|
|
k = 0.1667 0.2887 0.2919 ( 834 PWs) bands (ev):
|
|
|
|
-2.6765 2.4784 4.4360 5.3085 10.7641 14.6701 15.2931 16.4758
|
|
|
|
k = 0.5000 0.8660 0.2919 ( 820 PWs) bands (ev):
|
|
|
|
-0.2886 0.2991 4.6592 5.5390 6.9465 12.7943 16.7359 17.9519
|
|
|
|
k = 0.1667 0.2887-0.4378 ( 842 PWs) bands (ev):
|
|
|
|
-2.2750 1.5717 4.6397 5.4332 10.1142 14.5194 15.2266 16.7189
|
|
|
|
k = 0.5000 0.8660-0.4378 ( 820 PWs) bands (ev):
|
|
|
|
0.0706 0.5717 3.8177 5.6350 6.1638 13.2119 16.1449 20.4461
|
|
|
|
k = 0.1667 0.4811 0.0000 ( 840 PWs) bands (ev):
|
|
|
|
-1.6314 1.1018 3.7108 7.6178 11.0665 12.1994 13.7802 15.3013
|
|
|
|
k = 0.5000 1.0585 0.0000 ( 840 PWs) bands (ev):
|
|
|
|
-1.6314 1.1018 3.7108 7.6178 11.0665 12.1994 13.7802 15.3013
|
|
|
|
k = 0.1667 0.4811 0.1459 ( 839 PWs) bands (ev):
|
|
|
|
-1.4269 1.2768 3.8335 6.2483 9.6018 13.9294 14.3294 15.5576
|
|
|
|
k = 0.5000 1.0585 0.1459 ( 839 PWs) bands (ev):
|
|
|
|
-1.4269 1.2768 3.8335 6.2483 9.6018 13.9294 14.3294 15.5576
|
|
|
|
k = 0.1667 0.4811 0.2919 ( 835 PWs) bands (ev):
|
|
|
|
-0.9147 1.6956 4.0880 4.3998 7.8157 13.2602 15.1456 17.7314
|
|
|
|
k = 0.5000 1.0585 0.2919 ( 835 PWs) bands (ev):
|
|
|
|
-0.9147 1.6956 4.0880 4.3998 7.8157 13.2602 15.1456 17.7314
|
|
|
|
k = 0.1667 0.4811-0.4378 ( 832 PWs) bands (ev):
|
|
|
|
-0.5653 1.9636 3.5121 4.2848 7.0568 12.6562 15.3241 19.6518
|
|
|
|
k = 0.5000 1.0585-0.4378 ( 832 PWs) bands (ev):
|
|
|
|
-0.5653 1.9636 3.5121 4.2848 7.0568 12.6562 15.3241 19.6518
|
|
|
|
k = 0.3333 0.5774 0.0000 ( 840 PWs) bands (ev):
|
|
|
|
0.2679 0.2679 1.6007 9.3639 9.3639 13.6560 13.6560 16.2733
|
|
|
|
k = 0.6667 1.1547 0.0000 ( 840 PWs) bands (ev):
|
|
|
|
0.2679 0.2679 1.6007 9.3639 9.3639 13.6560 13.6560 16.2733
|
|
|
|
k = 0.3333 0.5774 0.1459 ( 840 PWs) bands (ev):
|
|
|
|
0.4571 0.4571 1.7462 8.0156 8.0156 13.5928 15.4471 15.4471
|
|
|
|
k = 0.6667 1.1547 0.1459 ( 840 PWs) bands (ev):
|
|
|
|
0.4571 0.4571 1.7462 8.0156 8.0156 13.5928 15.4471 15.4471
|
|
|
|
k = 0.3333 0.5774 0.2919 ( 843 PWs) bands (ev):
|
|
|
|
0.9258 0.9258 2.0703 6.2151 6.2151 11.6102 18.2508 18.2508
|
|
|
|
k = 0.6667 1.1547 0.2919 ( 843 PWs) bands (ev):
|
|
|
|
0.9258 0.9258 2.0703 6.2151 6.2151 11.6102 18.2508 18.2508
|
|
|
|
k = 0.3333 0.5774-0.4378 ( 834 PWs) bands (ev):
|
|
|
|
1.2395 1.2395 2.2539 5.4192 5.4192 10.8573 19.3932 19.3932
|
|
|
|
k = 0.6667 1.1547-0.4378 ( 834 PWs) bands (ev):
|
|
|
|
1.2395 1.2395 2.2539 5.4192 5.4192 10.8573 19.3932 19.3932
|
|
|
|
k =-0.1667-0.2887 0.0000 ( 846 PWs) bands (ev):
|
|
|
|
-3.4660 3.9478 4.9333 5.9177 10.5523 13.7269 14.4965 15.0799
|
|
|
|
k = 0.1667 0.2887 0.0000 ( 846 PWs) bands (ev):
|
|
|
|
-3.4660 3.9478 4.9333 5.9177 10.5523 13.7269 14.4965 15.0799
|
|
|
|
k =-0.1667-0.2887-0.1459 ( 829 PWs) bands (ev):
|
|
|
|
-3.2435 4.0964 4.4215 5.0997 12.3409 12.5092 14.6174 15.8769
|
|
|
|
k = 0.1667 0.2887-0.1459 ( 829 PWs) bands (ev):
|
|
|
|
-3.2435 4.0964 4.4215 5.0997 12.3409 12.5092 14.6174 15.8769
|
|
|
|
k =-0.1667-0.2887-0.2919 ( 834 PWs) bands (ev):
|
|
|
|
-2.6765 2.4784 4.4360 5.3085 10.7641 14.6701 15.2931 16.4758
|
|
|
|
k = 0.1667 0.2887-0.2919 ( 834 PWs) bands (ev):
|
|
|
|
-2.6765 2.4784 4.4360 5.3085 10.7641 14.6701 15.2931 16.4758
|
|
|
|
k =-0.1667-0.2887 0.4378 ( 842 PWs) bands (ev):
|
|
|
|
-2.2750 1.5717 4.6397 5.4332 10.1142 14.5194 15.2266 16.7189
|
|
|
|
k = 0.1667 0.2887 0.4378 ( 842 PWs) bands (ev):
|
|
|
|
-2.2750 1.5717 4.6397 5.4332 10.1142 14.5194 15.2266 16.7189
|
|
|
|
k =-0.1667-0.4811 0.0000 ( 840 PWs) bands (ev):
|
|
|
|
-1.6314 1.1018 3.7108 7.6178 11.0665 12.1994 13.7802 15.3013
|
|
|
|
k = 0.1667 0.0962 0.0000 ( 828 PWs) bands (ev):
|
|
|
|
-4.4133 4.9707 5.8299 6.9353 9.6029 13.3185 15.6552 15.8614
|
|
|
|
k =-0.1667-0.4811-0.1459 ( 839 PWs) bands (ev):
|
|
|
|
-1.4269 1.2768 3.8335 6.2483 9.6018 13.9294 14.3294 15.5576
|
|
|
|
k = 0.1667 0.0962-0.1459 ( 824 PWs) bands (ev):
|
|
|
|
-4.1816 3.4802 5.9579 7.0187 11.6032 13.4989 14.6591 15.7675
|
|
|
|
k =-0.1667-0.4811-0.2919 ( 835 PWs) bands (ev):
|
|
|
|
-0.9147 1.6956 4.0880 4.3998 7.8157 13.2602 15.1456 17.7314
|
|
|
|
k = 0.1667 0.0962-0.2919 ( 832 PWs) bands (ev):
|
|
|
|
-3.5841 1.4574 6.2251 7.1928 13.2133 13.8384 15.4221 16.0179
|
|
|
|
k =-0.1667-0.4811 0.4378 ( 832 PWs) bands (ev):
|
|
|
|
-0.5653 1.9636 3.5121 4.2848 7.0568 12.6562 15.3241 19.6518
|
|
|
|
k = 0.1667 0.0962 0.4378 ( 836 PWs) bands (ev):
|
|
|
|
-3.1489 0.5073 6.3775 7.2876 12.7525 14.0596 16.1708 17.7204
|
|
|
|
k =-0.3333-0.5774 0.0000 ( 840 PWs) bands (ev):
|
|
|
|
0.2679 0.2679 1.6007 9.3639 9.3639 13.6560 13.6560 16.2733
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 823 PWs) bands (ev):
|
|
|
|
-4.8920 4.4876 7.8586 7.8586 9.1717 13.7666 13.7666 15.6202
|
|
|
|
k =-0.3333-0.5774-0.1459 ( 840 PWs) bands (ev):
|
|
|
|
0.4571 0.4571 1.7462 8.0156 8.0156 13.5928 15.4471 15.4471
|
|
|
|
k = 0.0000 0.0000-0.1459 ( 829 PWs) bands (ev):
|
|
|
|
-4.6565 2.9830 7.9436 7.9436 11.2384 13.8744 13.8744 15.5734
|
|
|
|
k =-0.3333-0.5774-0.2919 ( 843 PWs) bands (ev):
|
|
|
|
0.9258 0.9258 2.0703 6.2151 6.2151 11.6102 18.2508 18.2508
|
|
|
|
k = 0.0000 0.0000-0.2919 ( 842 PWs) bands (ev):
|
|
|
|
-4.0428 0.9334 8.1152 8.1152 14.1254 14.1254 14.9233 15.4639
|
|
|
|
k =-0.3333-0.5774 0.4378 ( 834 PWs) bands (ev):
|
|
|
|
1.2395 1.2395 2.2539 5.4192 5.4192 10.8573 19.3932 19.3932
|
|
|
|
k = 0.0000 0.0000 0.4378 ( 830 PWs) bands (ev):
|
|
|
|
-3.5892 -0.0376 8.2124 8.2124 14.2695 14.2695 15.4102 17.3717
|
|
|
|
the Fermi energy is 7.5995 ev
|
|
|
|
Writing output data file MgB2.save
|
|
|
|
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 5.8260 a.u.
|
|
unit-cell volume = 195.5871 (a.u.)^3
|
|
number of atoms/cell = 3
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 40.0000 Ry
|
|
charge density cut-off = 160.0000 Ry
|
|
convergence threshold = 1.0E-12
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 5.82603 celldm(2)= 0.00000 celldm(3)= 1.14207
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.0000 0.0000 0.0000 )
|
|
a(2) = ( -0.5000 0.8660 0.0000 )
|
|
a(3) = ( 0.0000 0.0000 1.1421 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.0000 0.5774 -0.0000 )
|
|
b(2) = ( 0.0000 1.1547 0.0000 )
|
|
b(3) = ( 0.0000 -0.0000 0.8756 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Mg 24.3050 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 B 10.8110 tau( 2) = ( -0.00000 0.57735 0.57103 )
|
|
3 B 10.8110 tau( 3) = ( 0.50000 0.28868 0.57103 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.3333333 0.5773503 0.0000000 )
|
|
|
|
12 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 137.5641 ( 6657 G-vectors) FFT grid: ( 24, 24, 27)
|
|
|
|
number of k points= 80 Methfessel-Paxton smearing, width (Ry)= 0.0200
|
|
|
|
PseudoPot. # 1 for Mg read from file:
|
|
./Mg.pz-n-vbc.UPF
|
|
MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d
|
|
Pseudo is Norm-conserving + core correction, Zval = 2.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
PseudoPot. # 2 for B read from file:
|
|
./B.pz-vbc.UPF
|
|
MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 157 points, 1 beta functions with:
|
|
l(1) = 0
|
|
|
|
Mode symmetry, D_3h (-62m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A'_1 To be done
|
|
|
|
Representation 2 1 modes -A'_2 To be done
|
|
|
|
Representation 3 2 modes -E' To be done
|
|
|
|
Representation 4 2 modes -E' To be done
|
|
|
|
Representation 5 1 modes -A''2 To be done
|
|
|
|
Representation 6 2 modes -E'' To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 1.7000
|
|
PHONON : 38m 4.73s CPU 19m 6.97s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1149.7 secs av.it.: 5.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.625E-05
|
|
|
|
iter # 2 total cpu time : 1152.4 secs av.it.: 7.4
|
|
thresh= 6.801E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.710E-05
|
|
|
|
iter # 3 total cpu time : 1155.2 secs av.it.: 6.7
|
|
thresh= 5.205E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.534E-09
|
|
|
|
iter # 4 total cpu time : 1158.2 secs av.it.: 7.1
|
|
thresh= 6.734E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.667E-11
|
|
|
|
iter # 5 total cpu time : 1160.3 secs av.it.: 6.8
|
|
thresh= 6.055E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.407E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1162.1 secs av.it.: 4.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.632E-08
|
|
|
|
iter # 2 total cpu time : 1164.7 secs av.it.: 7.2
|
|
thresh= 1.277E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.362E-09
|
|
|
|
iter # 3 total cpu time : 1167.9 secs av.it.: 6.5
|
|
thresh= 3.690E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.343E-12
|
|
|
|
iter # 4 total cpu time : 1171.0 secs av.it.: 6.9
|
|
thresh= 2.311E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.590E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 modes # 3 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1176.0 secs av.it.: 3.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.340E-06
|
|
|
|
iter # 2 total cpu time : 1181.7 secs av.it.: 8.4
|
|
thresh= 1.158E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.280E-06
|
|
|
|
iter # 3 total cpu time : 1186.9 secs av.it.: 7.7
|
|
thresh= 1.811E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.613E-10
|
|
|
|
iter # 4 total cpu time : 1192.8 secs av.it.: 8.1
|
|
thresh= 2.369E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.972E-11
|
|
|
|
iter # 5 total cpu time : 1197.6 secs av.it.: 7.8
|
|
thresh= 7.728E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.873E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 modes # 5 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1203.0 secs av.it.: 5.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.202E-05
|
|
|
|
iter # 2 total cpu time : 1209.4 secs av.it.: 8.4
|
|
thresh= 3.467E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.930E-05
|
|
|
|
iter # 3 total cpu time : 1215.7 secs av.it.: 7.7
|
|
thresh= 5.413E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.385E-09
|
|
|
|
iter # 4 total cpu time : 1220.8 secs av.it.: 7.6
|
|
thresh= 5.818E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.547E-11
|
|
|
|
iter # 5 total cpu time : 1226.9 secs av.it.: 8.0
|
|
thresh= 5.955E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.886E-12
|
|
|
|
iter # 6 total cpu time : 1232.5 secs av.it.: 7.8
|
|
thresh= 1.373E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.481E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 mode # 7
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1234.6 secs av.it.: 2.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.244E-08
|
|
|
|
iter # 2 total cpu time : 1237.3 secs av.it.: 6.8
|
|
thresh= 1.801E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.624E-09
|
|
|
|
iter # 3 total cpu time : 1239.4 secs av.it.: 6.8
|
|
thresh= 5.123E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.956E-12
|
|
|
|
iter # 4 total cpu time : 1241.7 secs av.it.: 7.3
|
|
thresh= 2.637E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.374E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 modes # 8 9
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1247.4 secs av.it.: 4.6
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.429E-07
|
|
|
|
iter # 2 total cpu time : 1252.2 secs av.it.: 8.3
|
|
thresh= 6.655E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.325E-09
|
|
|
|
iter # 3 total cpu time : 1257.3 secs av.it.: 8.1
|
|
thresh= 9.657E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.871E-11
|
|
|
|
iter # 4 total cpu time : 1262.0 secs av.it.: 7.5
|
|
thresh= 6.222E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.364E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 2
|
|
List of q in the star:
|
|
1 0.333333333 0.577350269 0.000000000
|
|
2 -0.333333333 -0.577350269 0.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.333333333 0.577350269 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 7.720167 [THz] = 257.517068 [cm-1]
|
|
freq ( 2) = 8.647945 [THz] = 288.464391 [cm-1]
|
|
freq ( 3) = 8.647945 [THz] = 288.464391 [cm-1]
|
|
freq ( 4) = 14.090372 [THz] = 470.004228 [cm-1]
|
|
freq ( 5) = 14.090372 [THz] = 470.004228 [cm-1]
|
|
freq ( 6) = 19.868115 [THz] = 662.728982 [cm-1]
|
|
freq ( 7) = 19.868115 [THz] = 662.728982 [cm-1]
|
|
freq ( 8) = 19.921217 [THz] = 664.500279 [cm-1]
|
|
freq ( 9) = 21.772912 [THz] = 726.266167 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, D_3h (-62m) point group:
|
|
|
|
freq ( 1 - 1) = 257.5 [cm-1] --> A''2
|
|
freq ( 2 - 3) = 288.5 [cm-1] --> E'
|
|
freq ( 4 - 5) = 470.0 [cm-1] --> E''
|
|
freq ( 6 - 7) = 662.7 [cm-1] --> E'
|
|
freq ( 8 - 8) = 664.5 [cm-1] --> A'_2
|
|
freq ( 9 - 9) = 726.3 [cm-1] --> A'_1
|
|
|
|
Calculation of q = 0.3333333 0.5773503 0.2918678
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 379 379 151 6657 6657 1631
|
|
|
|
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 5.8260 a.u.
|
|
unit-cell volume = 195.5871 (a.u.)^3
|
|
number of atoms/cell = 3
|
|
number of atomic types = 2
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 8
|
|
kinetic-energy cutoff = 40.0000 Ry
|
|
charge density cutoff = 160.0000 Ry
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 5.826025 celldm(2)= 0.000000 celldm(3)= 1.142069
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.000000 0.000000 0.000000 )
|
|
a(2) = ( -0.500000 0.866025 0.000000 )
|
|
a(3) = ( 0.000000 0.000000 1.142069 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.000000 0.577350 -0.000000 )
|
|
b(2) = ( 0.000000 1.154701 0.000000 )
|
|
b(3) = ( 0.000000 -0.000000 0.875604 )
|
|
|
|
|
|
PseudoPot. # 1 for Mg read from file:
|
|
./Mg.pz-n-vbc.UPF
|
|
MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d
|
|
Pseudo is Norm-conserving + core correction, Zval = 2.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
PseudoPot. # 2 for B read from file:
|
|
./B.pz-vbc.UPF
|
|
MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 157 points, 1 beta functions with:
|
|
l(1) = 0
|
|
|
|
atomic species valence mass pseudopotential
|
|
Mg 2.00 24.30500 Mg( 1.00)
|
|
B 3.00 10.81100 B ( 1.00)
|
|
|
|
24 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Mg tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 B tau( 2) = ( -0.0000000 0.5773503 0.5710347 )
|
|
3 B tau( 3) = ( 0.5000000 0.2886751 0.5710347 )
|
|
|
|
number of k points= 120 Methfessel-Paxton smearing, width (Ry)= 0.0200
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 6657 G-vectors FFT dimensions: ( 24, 24, 27)
|
|
|
|
Largest allocated arrays est. size (Mb) dimensions
|
|
Kohn-Sham Wavefunctions 0.10 Mb ( 848, 8)
|
|
NL pseudopotentials 0.08 Mb ( 848, 6)
|
|
Each V/rho on FFT grid 0.24 Mb ( 15552)
|
|
Each G-vector array 0.05 Mb ( 6657)
|
|
G-vector shells 0.00 Mb ( 372)
|
|
Largest temporary arrays est. size (Mb) dimensions
|
|
Auxiliary wavefunctions 0.41 Mb ( 848, 32)
|
|
Each subspace H/S matrix 0.02 Mb ( 32, 32)
|
|
Each <psi_i|beta_j> matrix 0.00 Mb ( 6, 8)
|
|
|
|
The potential is recalculated from file :
|
|
./_ph0/MgB2.q_6/MgB2.save/charge-density.dat
|
|
|
|
Starting wfc are 12 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 15.5
|
|
|
|
total cpu time spent up to now is 125.4 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 7.5995 ev
|
|
|
|
Writing output data file MgB2.save
|
|
|
|
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 5.8260 a.u.
|
|
unit-cell volume = 195.5871 (a.u.)^3
|
|
number of atoms/cell = 3
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 40.0000 Ry
|
|
charge density cut-off = 160.0000 Ry
|
|
convergence threshold = 1.0E-12
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 5.82603 celldm(2)= 0.00000 celldm(3)= 1.14207
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.0000 0.0000 0.0000 )
|
|
a(2) = ( -0.5000 0.8660 0.0000 )
|
|
a(3) = ( 0.0000 0.0000 1.1421 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.0000 0.5774 -0.0000 )
|
|
b(2) = ( 0.0000 1.1547 0.0000 )
|
|
b(3) = ( 0.0000 -0.0000 0.8756 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Mg 24.3050 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 B 10.8110 tau( 2) = ( -0.00000 0.57735 0.57103 )
|
|
3 B 10.8110 tau( 3) = ( 0.50000 0.28868 0.57103 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.3333333 0.5773503 0.2918678 )
|
|
|
|
6 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 137.5641 ( 6657 G-vectors) FFT grid: ( 24, 24, 27)
|
|
|
|
number of k points= 120 Methfessel-Paxton smearing, width (Ry)= 0.0200
|
|
|
|
PseudoPot. # 1 for Mg read from file:
|
|
./Mg.pz-n-vbc.UPF
|
|
MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d
|
|
Pseudo is Norm-conserving + core correction, Zval = 2.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
PseudoPot. # 2 for B read from file:
|
|
./B.pz-vbc.UPF
|
|
MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 157 points, 1 beta functions with:
|
|
l(1) = 0
|
|
|
|
Mode symmetry, C_3v (3m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 L_1 To be done
|
|
|
|
Representation 2 1 modes -A_1 L_1 To be done
|
|
|
|
Representation 3 1 modes -A_2 L_2 To be done
|
|
|
|
Representation 4 2 modes -E L_3 To be done
|
|
|
|
Representation 5 2 modes -E L_3 To be done
|
|
|
|
Representation 6 2 modes -E L_3 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 1.7000
|
|
PHONON : 42m49.28s CPU 21m29.67s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1293.9 secs av.it.: 5.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.056E-05
|
|
|
|
iter # 2 total cpu time : 1298.1 secs av.it.: 7.7
|
|
thresh= 5.528E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.260E-05
|
|
|
|
iter # 3 total cpu time : 1303.0 secs av.it.: 7.2
|
|
thresh= 3.550E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.749E-09
|
|
|
|
iter # 4 total cpu time : 1308.3 secs av.it.: 7.8
|
|
thresh= 4.182E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.844E-11
|
|
|
|
iter # 5 total cpu time : 1311.6 secs av.it.: 7.2
|
|
thresh= 6.960E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.471E-12
|
|
|
|
iter # 6 total cpu time : 1316.4 secs av.it.: 7.3
|
|
thresh= 1.213E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.192E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1319.3 secs av.it.: 3.6
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.749E-07
|
|
|
|
iter # 2 total cpu time : 1323.7 secs av.it.: 7.8
|
|
thresh= 7.583E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.382E-07
|
|
|
|
iter # 3 total cpu time : 1327.8 secs av.it.: 7.2
|
|
thresh= 4.880E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.700E-10
|
|
|
|
iter # 4 total cpu time : 1332.0 secs av.it.: 7.2
|
|
thresh= 3.114E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.227E-12
|
|
|
|
iter # 5 total cpu time : 1336.9 secs av.it.: 7.5
|
|
thresh= 3.038E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.369E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1340.7 secs av.it.: 4.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.624E-08
|
|
|
|
iter # 2 total cpu time : 1344.7 secs av.it.: 7.7
|
|
thresh= 1.274E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.359E-09
|
|
|
|
iter # 3 total cpu time : 1348.8 secs av.it.: 6.8
|
|
thresh= 3.687E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.230E-12
|
|
|
|
iter # 4 total cpu time : 1353.6 secs av.it.: 7.3
|
|
thresh= 2.287E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.479E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 modes # 4 5
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1361.4 secs av.it.: 4.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.693E-07
|
|
|
|
iter # 2 total cpu time : 1372.0 secs av.it.: 9.0
|
|
thresh= 6.077E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.077E-07
|
|
|
|
iter # 3 total cpu time : 1382.3 secs av.it.: 8.3
|
|
thresh= 7.125E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.080E-09
|
|
|
|
iter # 4 total cpu time : 1391.6 secs av.it.: 8.7
|
|
thresh= 6.388E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.468E-11
|
|
|
|
iter # 5 total cpu time : 1400.1 secs av.it.: 8.4
|
|
thresh= 9.730E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.233E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 modes # 6 7
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1408.1 secs av.it.: 5.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.609E-06
|
|
|
|
iter # 2 total cpu time : 1418.0 secs av.it.: 9.2
|
|
thresh= 2.147E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.926E-06
|
|
|
|
iter # 3 total cpu time : 1425.7 secs av.it.: 8.3
|
|
thresh= 2.632E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.458E-08
|
|
|
|
iter # 4 total cpu time : 1434.6 secs av.it.: 8.7
|
|
thresh= 1.860E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.499E-10
|
|
|
|
iter # 5 total cpu time : 1442.3 secs av.it.: 8.6
|
|
thresh= 1.224E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.269E-12
|
|
|
|
iter # 6 total cpu time : 1449.3 secs av.it.: 8.3
|
|
thresh= 1.506E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.673E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 modes # 8 9
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1456.0 secs av.it.: 5.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.436E-06
|
|
|
|
iter # 2 total cpu time : 1467.6 secs av.it.: 9.2
|
|
thresh= 2.106E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.349E-06
|
|
|
|
iter # 3 total cpu time : 1479.3 secs av.it.: 8.3
|
|
thresh= 2.520E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.292E-08
|
|
|
|
iter # 4 total cpu time : 1490.1 secs av.it.: 8.7
|
|
thresh= 2.072E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.960E-11
|
|
|
|
iter # 5 total cpu time : 1500.8 secs av.it.: 8.7
|
|
thresh= 9.980E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.157E-12
|
|
|
|
iter # 6 total cpu time : 1511.1 secs av.it.: 8.3
|
|
thresh= 1.469E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.060E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 4
|
|
List of q in the star:
|
|
1 0.333333333 0.577350269 0.291867841
|
|
2 0.333333333 -0.577350269 -0.291867841
|
|
3 -0.333333333 -0.577350269 -0.291867841
|
|
4 -0.333333333 0.577350269 0.291867841
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.333333333 0.577350269 0.291867841 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 7.736515 [THz] = 258.062372 [cm-1]
|
|
freq ( 2) = 8.756644 [THz] = 292.090207 [cm-1]
|
|
freq ( 3) = 8.756644 [THz] = 292.090207 [cm-1]
|
|
freq ( 4) = 14.907608 [THz] = 497.264284 [cm-1]
|
|
freq ( 5) = 14.907608 [THz] = 497.264284 [cm-1]
|
|
freq ( 6) = 19.551073 [THz] = 652.153587 [cm-1]
|
|
freq ( 7) = 19.996713 [THz] = 667.018540 [cm-1]
|
|
freq ( 8) = 20.122113 [THz] = 671.201426 [cm-1]
|
|
freq ( 9) = 20.122113 [THz] = 671.201426 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_3v (3m) point group:
|
|
|
|
freq ( 1 - 1) = 258.1 [cm-1] --> A_1 L_1
|
|
freq ( 2 - 3) = 292.1 [cm-1] --> E L_3
|
|
freq ( 4 - 5) = 497.3 [cm-1] --> E L_3
|
|
freq ( 6 - 6) = 652.2 [cm-1] --> A_1 L_1
|
|
freq ( 7 - 7) = 667.0 [cm-1] --> A_2 L_2
|
|
freq ( 8 - 9) = 671.2 [cm-1] --> E L_3
|
|
|
|
init_run : 0.69s CPU 0.35s WALL ( 5 calls)
|
|
electrons : 248.23s CPU 124.40s WALL ( 5 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 5 calls)
|
|
potinit : 0.05s CPU 0.03s WALL ( 5 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 248.19s CPU 124.38s WALL ( 5 calls)
|
|
v_of_rho : 0.03s CPU 0.02s WALL ( 6 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 15.40s CPU 7.71s WALL ( 22464 calls)
|
|
cegterg : 219.48s CPU 109.96s WALL ( 778 calls)
|
|
|
|
Called by sum_band:
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Called by *egterg:
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h_psi : 2249.52s CPU 1127.67s WALL ( 198705 calls)
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g_psi : 2.59s CPU 1.29s WALL ( 11386 calls)
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cdiaghg : 4.13s CPU 2.04s WALL ( 12090 calls)
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Called by h_psi:
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add_vuspsi : 15.22s CPU 7.50s WALL ( 198705 calls)
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General routines
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calbec : 32.90s CPU 16.02s WALL ( 402190 calls)
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fft : 3.71s CPU 1.86s WALL ( 1820 calls)
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ffts : 9.22s CPU 4.64s WALL ( 4506 calls)
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fftw : 2565.04s CPU 1286.53s WALL ( 1826870 calls)
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davcio : 7.30s CPU 4.40s WALL ( 100432 calls)
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Parallel routines
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fft_scatter : 98.04s CPU 49.53s WALL ( 1833196 calls)
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PHONON : 50m10.85s CPU 25m11.23s WALL
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INITIALIZATION:
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phq_setup : 0.08s CPU 0.04s WALL ( 6 calls)
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phq_init : 4.40s CPU 2.22s WALL ( 6 calls)
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phq_init : 4.40s CPU 2.22s WALL ( 6 calls)
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set_drhoc : 1.36s CPU 0.68s WALL ( 18 calls)
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init_vloc : 0.03s CPU 0.02s WALL ( 6 calls)
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init_us_1 : 0.15s CPU 0.08s WALL ( 6 calls)
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DYNAMICAL MATRIX:
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dynmat0 : 2.62s CPU 1.31s WALL ( 6 calls)
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phqscf : 2755.34s CPU 1383.13s WALL ( 6 calls)
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dynmatrix : 0.02s CPU 0.01s WALL ( 6 calls)
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|
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phqscf : 2755.34s CPU 1383.13s WALL ( 6 calls)
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solve_linter : 2748.27s CPU 1379.55s WALL ( 42 calls)
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|
drhodv : 6.93s CPU 3.50s WALL ( 42 calls)
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dynmat0 : 2.62s CPU 1.31s WALL ( 6 calls)
|
|
dynmat_us : 1.42s CPU 0.72s WALL ( 6 calls)
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d2ionq : 0.21s CPU 0.10s WALL ( 6 calls)
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dynmatcc : 0.98s CPU 0.49s WALL ( 6 calls)
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|
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dynmat_us : 1.42s CPU 0.72s WALL ( 6 calls)
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|
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|
phqscf : 2755.34s CPU 1383.13s WALL ( 6 calls)
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|
solve_linter : 2748.27s CPU 1379.55s WALL ( 42 calls)
|
|
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|
solve_linter : 2748.27s CPU 1379.55s WALL ( 42 calls)
|
|
dvqpsi_us : 96.35s CPU 48.29s WALL ( 3420 calls)
|
|
ortho : 6.35s CPU 3.16s WALL ( 20382 calls)
|
|
cgsolve : 2118.52s CPU 1062.17s WALL ( 20382 calls)
|
|
incdrhoscf : 272.65s CPU 137.03s WALL ( 20382 calls)
|
|
vpsifft : 221.33s CPU 111.30s WALL ( 16962 calls)
|
|
dv_of_drho : 2.16s CPU 1.08s WALL ( 292 calls)
|
|
mix_pot : 0.72s CPU 0.41s WALL ( 236 calls)
|
|
ef_shift : 0.14s CPU 0.07s WALL ( 32 calls)
|
|
localdos : 1.35s CPU 0.68s WALL ( 6 calls)
|
|
psymdvscf : 5.05s CPU 2.53s WALL ( 236 calls)
|
|
|
|
dvqpsi_us : 96.35s CPU 48.29s WALL ( 3420 calls)
|
|
dvqpsi_us_on : 1.08s CPU 0.53s WALL ( 3420 calls)
|
|
|
|
cgsolve : 2118.52s CPU 1062.17s WALL ( 20382 calls)
|
|
ch_psi : 2093.24s CPU 1049.66s WALL ( 185837 calls)
|
|
|
|
ch_psi : 2093.24s CPU 1049.66s WALL ( 185837 calls)
|
|
last : 57.82s CPU 28.65s WALL ( 185837 calls)
|
|
|
|
add_vuspsi : 15.22s CPU 7.50s WALL ( 198705 calls)
|
|
|
|
incdrhoscf : 272.65s CPU 137.03s WALL ( 20382 calls)
|
|
|
|
|
|
General routines
|
|
calbec : 32.90s CPU 16.02s WALL ( 402190 calls)
|
|
fft : 3.71s CPU 1.86s WALL ( 1820 calls)
|
|
ffts : 9.22s CPU 4.64s WALL ( 4506 calls)
|
|
fftw : 2565.04s CPU 1286.53s WALL ( 1826870 calls)
|
|
davcio : 7.30s CPU 4.40s WALL ( 100432 calls)
|
|
write_rec : 0.53s CPU 0.33s WALL ( 278 calls)
|
|
|
|
|
|
PHONON : 50m10.85s CPU 25m11.23s WALL
|
|
|
|
|
|
This run was terminated on: 16:14: 2 21Jun2016
|
|
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|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
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