mirror of https://gitlab.com/QEF/q-e.git
2396 lines
90 KiB
Plaintext
2396 lines
90 KiB
Plaintext
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Program PHONON v.6.4.1 starts on 25Sep2019 at 11:17: 7
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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Reading data from directory:
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./gan.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PZ
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( 1 1 0 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 385 385 121 10179 10179 1761
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Check: negative core charge= -0.000043
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Dynamical matrices for ( 2, 2, 2) uniform grid of q-points
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( 4 q-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 -0.306767286
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3 0.000000000 -0.577350269 0.000000000
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4 0.000000000 -0.577350269 -0.306767286
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Eigenvectors exchange needed 1 3
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Eigenvectors exchange needed 3 4
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Eigenvectors exchange needed 5 9
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Eigenvectors exchange needed 5 10
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Eigenvectors exchange needed 6 9
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Eigenvectors exchange needed 7 10
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Eigenvectors exchange needed 9 11
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Eigenvectors exchange needed 9 12
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Eigenvectors exchange needed 10 11
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Eigenvectors exchange needed 11 12
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Eigenvectors exchange needed 1 7
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Eigenvectors exchange needed 3 9
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Eigenvectors exchange needed 5 11
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Eigenvectors exchange needed 7 8
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Eigenvectors exchange needed 9 10
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Eigenvectors exchange needed 11 12
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Calculation of q = 0.0000000 0.0000000 0.0000000
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---
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bravais-lattice index = 4
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lattice parameter (alat) = 5.9612 a.u.
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unit-cell volume = 299.0148 (a.u.)^3
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number of atoms/cell = 4
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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-14
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation= PZ
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( 1 1 0 0 0 0 0)
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celldm(1)= 5.96120 celldm(2)= 0.00000 celldm(3)= 1.62990
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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 1.6299 )
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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 0.6135 )
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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 Ga 69.7230 tau( 1) = ( 0.50000 0.28868 0.00000 )
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2 N 14.0070 tau( 2) = ( 0.50000 0.28868 0.61359 )
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3 Ga 69.7230 tau( 3) = ( -0.00000 0.57735 0.81495 )
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4 N 14.0070 tau( 4) = ( -0.00000 0.57735 1.42854 )
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Computing dynamical matrix for
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q = ( 0.0000000 0.0000000 0.0000000 )
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13 Sym.Ops. (with q -> -q+G )
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G cutoff = 144.0216 ( 10179 G-vectors) FFT grid: ( 25, 25, 40)
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number of k points= 4
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PseudoPot. # 1 for Ga read from file:
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./Ga-LDA.upf
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MD5 check sum: 876592653117dae7654c8939816812b6
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Pseudo is Norm-conserving + core correction, Zval = 13.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1858 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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PseudoPot. # 2 for N read from file:
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./N-LDA.upf
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MD5 check sum: 866fc8d98626a2fc4e4cda8444e99222
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Pseudo is Norm-conserving + core correction, Zval = 5.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1058 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Mode symmetry, C_6v (6mm) point group:
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Electric field:
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Dielectric constant
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Born effective charges in two ways
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Atomic displacements:
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There are 8 irreducible representations
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Representation 1 1 modes -A_1 To be done
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Representation 2 1 modes -A_1 To be done
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Representation 3 1 modes -B_1 To be done
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Representation 4 1 modes -B_1 To be done
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Representation 5 2 modes -E_1 To be done
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Representation 6 2 modes -E_1 To be done
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Representation 7 2 modes -E_2 To be done
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Representation 8 2 modes -E_2 To be done
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Alpha used in Ewald sum = 1.5000
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PHONON : 1.87s CPU 1.89s WALL
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Electric Fields Calculation
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iter # 1 total cpu time : 7.1 secs av.it.: 8.2
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.430E-07
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iter # 2 total cpu time : 9.1 secs av.it.: 13.7
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thresh= 8.019E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.863E-08
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iter # 3 total cpu time : 11.2 secs av.it.: 13.5
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thresh= 2.620E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.143E-09
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iter # 4 total cpu time : 13.3 secs av.it.: 14.4
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thresh= 3.381E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.286E-10
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iter # 5 total cpu time : 15.3 secs av.it.: 13.7
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thresh= 1.134E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.809E-12
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iter # 6 total cpu time : 17.3 secs av.it.: 13.4
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thresh= 2.968E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.442E-12
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iter # 7 total cpu time : 19.3 secs av.it.: 13.5
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thresh= 1.201E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.699E-14
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iter # 8 total cpu time : 21.4 secs av.it.: 14.2
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thresh= 2.168E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.961E-16
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End of electric fields calculation
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Dielectric constant in cartesian axis
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( 23.120050133 -0.000000000 0.000000000 )
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( -0.000000000 23.120050133 0.000000000 )
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( 0.000000000 0.000000000 17.229835008 )
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Effective charges (d Force / dE) in cartesian axis
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atom 1 Ga
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Ex ( 3.29242 -0.00000 0.00000 )
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Ey ( -0.00000 3.29242 0.00000 )
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Ez ( 0.00000 0.00000 3.60313 )
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atom 2 N
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Ex ( -6.10353 0.00000 0.00000 )
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Ey ( -0.00000 -6.10353 -0.00000 )
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Ez ( 0.00000 0.00000 -3.50843 )
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atom 3 Ga
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Ex ( 3.29242 0.00000 0.00000 )
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Ey ( 0.00000 3.29242 0.00000 )
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Ez ( 0.00000 -0.00000 3.60313 )
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atom 4 N
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Ex ( -6.10353 -0.00000 0.00000 )
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Ey ( -0.00000 -6.10353 -0.00000 )
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Ez ( 0.00000 -0.00000 -3.50843 )
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Representation # 1 mode # 1
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Self-consistent Calculation
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iter # 1 total cpu time : 22.4 secs av.it.: 7.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.885E-06
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iter # 2 total cpu time : 23.0 secs av.it.: 11.5
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thresh= 2.210E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.894E-07
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iter # 3 total cpu time : 23.6 secs av.it.: 12.2
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thresh= 4.352E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.117E-09
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iter # 4 total cpu time : 24.3 secs av.it.: 12.2
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thresh= 6.416E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.869E-10
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iter # 5 total cpu time : 24.9 secs av.it.: 11.8
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thresh= 2.805E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.299E-11
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iter # 6 total cpu time : 25.5 secs av.it.: 12.2
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thresh= 7.280E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.880E-13
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iter # 7 total cpu time : 26.1 secs av.it.: 12.0
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thresh= 9.424E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.198E-14
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iter # 8 total cpu time : 26.7 secs av.it.: 12.0
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thresh= 2.280E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.413E-16
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 mode # 2
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Self-consistent Calculation
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iter # 1 total cpu time : 27.3 secs av.it.: 9.2
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.217E-05
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iter # 2 total cpu time : 27.9 secs av.it.: 12.2
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thresh= 7.223E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.708E-06
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iter # 3 total cpu time : 28.5 secs av.it.: 12.2
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thresh= 2.776E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.908E-08
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iter # 4 total cpu time : 29.1 secs av.it.: 12.2
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thresh= 2.628E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.173E-08
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iter # 5 total cpu time : 29.7 secs av.it.: 11.8
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thresh= 1.474E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.665E-11
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iter # 6 total cpu time : 30.3 secs av.it.: 12.0
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thresh= 8.164E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.896E-13
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iter # 7 total cpu time : 30.9 secs av.it.: 11.8
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thresh= 6.242E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.487E-14
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iter # 8 total cpu time : 31.5 secs av.it.: 12.0
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thresh= 1.220E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.856E-16
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 3 mode # 3
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Self-consistent Calculation
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iter # 1 total cpu time : 32.1 secs av.it.: 10.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.477E-04
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iter # 2 total cpu time : 32.7 secs av.it.: 11.8
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thresh= 2.734E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.215E-03
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iter # 3 total cpu time : 33.3 secs av.it.: 10.8
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thresh= 3.485E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.037E-06
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iter # 4 total cpu time : 33.8 secs av.it.: 11.2
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thresh= 2.835E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.621E-07
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iter # 5 total cpu time : 34.4 secs av.it.: 11.0
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thresh= 6.798E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.905E-09
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iter # 6 total cpu time : 35.0 secs av.it.: 12.0
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thresh= 8.310E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.148E-10
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iter # 7 total cpu time : 35.6 secs av.it.: 11.5
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thresh= 1.466E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.103E-11
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iter # 8 total cpu time : 36.2 secs av.it.: 12.2
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thresh= 3.321E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.890E-12
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iter # 9 total cpu time : 36.8 secs av.it.: 11.8
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thresh= 2.982E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.238E-13
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iter # 10 total cpu time : 37.4 secs av.it.: 11.2
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thresh= 4.731E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.013E-14
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iter # 11 total cpu time : 38.0 secs av.it.: 10.8
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thresh= 1.419E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.240E-16
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 4 mode # 4
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Self-consistent Calculation
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iter # 1 total cpu time : 38.4 secs av.it.: 8.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.097E-04
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iter # 2 total cpu time : 39.0 secs av.it.: 11.5
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thresh= 1.047E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.335E-04
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iter # 3 total cpu time : 39.6 secs av.it.: 10.8
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thresh= 1.155E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.218E-07
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iter # 4 total cpu time : 40.2 secs av.it.: 11.0
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thresh= 9.601E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.935E-08
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iter # 5 total cpu time : 40.8 secs av.it.: 11.2
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thresh= 1.984E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.920E-09
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iter # 6 total cpu time : 41.4 secs av.it.: 11.5
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thresh= 4.382E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.172E-10
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iter # 7 total cpu time : 42.0 secs av.it.: 11.2
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thresh= 1.083E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.698E-12
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iter # 8 total cpu time : 42.6 secs av.it.: 12.0
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thresh= 1.303E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.266E-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 # 5 6
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Self-consistent Calculation
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iter # 1 total cpu time : 43.5 secs av.it.: 7.5
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.225E-06
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iter # 2 total cpu time : 44.9 secs av.it.: 13.2
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thresh= 1.107E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.518E-08
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iter # 3 total cpu time : 46.3 secs av.it.: 13.8
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thresh= 2.126E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.107E-10
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iter # 4 total cpu time : 47.8 secs av.it.: 13.8
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thresh= 2.471E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.578E-11
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iter # 5 total cpu time : 49.2 secs av.it.: 13.9
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thresh= 5.982E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.636E-13
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iter # 6 total cpu time : 50.6 secs av.it.: 13.8
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thresh= 8.739E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.426E-15
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 6 modes # 7 8
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Self-consistent Calculation
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iter # 1 total cpu time : 51.7 secs av.it.: 9.6
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.316E-05
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iter # 2 total cpu time : 53.1 secs av.it.: 14.1
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thresh= 3.628E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.935E-06
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iter # 3 total cpu time : 54.5 secs av.it.: 13.6
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thresh= 1.391E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.514E-09
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iter # 4 total cpu time : 55.9 secs av.it.: 13.6
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thresh= 9.227E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.898E-11
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iter # 5 total cpu time : 57.2 secs av.it.: 13.2
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thresh= 6.998E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.930E-12
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iter # 6 total cpu time : 58.6 secs av.it.: 13.4
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thresh= 1.389E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.471E-15
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 7 modes # 9 10
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Self-consistent Calculation
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iter # 1 total cpu time : 59.8 secs av.it.: 9.6
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.544E-05
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iter # 2 total cpu time : 61.2 secs av.it.: 14.1
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thresh= 3.930E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.733E-06
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iter # 3 total cpu time : 62.6 secs av.it.: 13.8
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thresh= 1.653E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.102E-09
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iter # 4 total cpu time : 64.0 secs av.it.: 13.6
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thresh= 9.001E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.373E-11
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iter # 5 total cpu time : 65.2 secs av.it.: 12.6
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thresh= 7.330E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.958E-12
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iter # 6 total cpu time : 66.6 secs av.it.: 13.8
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thresh= 1.990E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.074E-15
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 8 modes # 11 12
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Self-consistent Calculation
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iter # 1 total cpu time : 67.5 secs av.it.: 7.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.467E-06
|
|
|
|
iter # 2 total cpu time : 68.8 secs av.it.: 13.4
|
|
thresh= 1.211E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.867E-08
|
|
|
|
iter # 3 total cpu time : 70.2 secs av.it.: 13.6
|
|
thresh= 2.978E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.290E-09
|
|
|
|
iter # 4 total cpu time : 71.5 secs av.it.: 13.9
|
|
thresh= 4.785E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.006E-11
|
|
|
|
iter # 5 total cpu time : 72.9 secs av.it.: 13.4
|
|
thresh= 7.075E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.438E-13
|
|
|
|
iter # 6 total cpu time : 74.2 secs av.it.: 13.4
|
|
thresh= 8.024E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.526E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 1
|
|
List of q in the star:
|
|
1 0.000000000 0.000000000 0.000000000
|
|
|
|
Dielectric constant in cartesian axis
|
|
|
|
( 23.120050133 -0.000000000 0.000000000 )
|
|
( -0.000000000 23.120050133 0.000000000 )
|
|
( 0.000000000 0.000000000 17.229835008 )
|
|
|
|
Effective charges (d Force / dE) in cartesian axis
|
|
|
|
atom 1 Ga
|
|
Ex ( 3.29242 -0.00000 0.00000 )
|
|
Ey ( -0.00000 3.29242 0.00000 )
|
|
Ez ( 0.00000 0.00000 3.60313 )
|
|
atom 2 N
|
|
Ex ( -6.10353 0.00000 0.00000 )
|
|
Ey ( -0.00000 -6.10353 -0.00000 )
|
|
Ez ( 0.00000 0.00000 -3.50843 )
|
|
atom 3 Ga
|
|
Ex ( 3.29242 0.00000 0.00000 )
|
|
Ey ( 0.00000 3.29242 0.00000 )
|
|
Ez ( 0.00000 -0.00000 3.60313 )
|
|
atom 4 N
|
|
Ex ( -6.10353 -0.00000 0.00000 )
|
|
Ey ( -0.00000 -6.10353 -0.00000 )
|
|
Ez ( 0.00000 -0.00000 -3.50843 )
|
|
|
|
Effective charges (d P / du) in cartesian axis
|
|
|
|
atom 1 Ga
|
|
Px ( 3.29210 -0.00000 0.00000 )
|
|
Py ( -0.00000 3.29210 0.00000 )
|
|
Pz ( 0.00000 0.00000 3.60324 )
|
|
atom 2 N
|
|
Px ( -6.10322 -0.00000 0.00000 )
|
|
Py ( -0.00000 -6.10322 -0.00000 )
|
|
Pz ( 0.00000 -0.00000 -3.50839 )
|
|
atom 3 Ga
|
|
Px ( 3.29210 0.00000 0.00000 )
|
|
Py ( -0.00000 3.29210 0.00000 )
|
|
Pz ( 0.00000 -0.00000 3.60324 )
|
|
atom 4 N
|
|
Px ( -6.10322 -0.00000 0.00000 )
|
|
Py ( 0.00000 -6.10322 -0.00000 )
|
|
Pz ( 0.00000 0.00000 -3.50839 )
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 0.000000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = -0.417484 [THz] = -13.925752 [cm-1]
|
|
freq ( 2) = -0.417484 [THz] = -13.925752 [cm-1]
|
|
freq ( 3) = -0.123740 [THz] = -4.127517 [cm-1]
|
|
freq ( 4) = 5.001152 [THz] = 166.820489 [cm-1]
|
|
freq ( 5) = 5.001152 [THz] = 166.820489 [cm-1]
|
|
freq ( 6) = 11.284504 [THz] = 376.410548 [cm-1]
|
|
freq ( 7) = 17.190382 [THz] = 573.409425 [cm-1]
|
|
freq ( 8) = 18.501778 [THz] = 617.152898 [cm-1]
|
|
freq ( 9) = 18.501778 [THz] = 617.152898 [cm-1]
|
|
freq ( 10) = 18.537206 [THz] = 618.334642 [cm-1]
|
|
freq ( 11) = 18.537206 [THz] = 618.334642 [cm-1]
|
|
freq ( 12) = 20.581628 [THz] = 686.529219 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_6v (6mm) point group:
|
|
|
|
freq ( 1 - 2) = -13.9 [cm-1] --> E_1 I+R
|
|
freq ( 3 - 3) = -4.1 [cm-1] --> A_1 I+R
|
|
freq ( 4 - 5) = 166.8 [cm-1] --> E_2 R
|
|
freq ( 6 - 6) = 376.4 [cm-1] --> B_1
|
|
freq ( 7 - 7) = 573.4 [cm-1] --> A_1 I+R
|
|
freq ( 8 - 9) = 617.2 [cm-1] --> E_2 R
|
|
freq ( 10 - 11) = 618.3 [cm-1] --> E_1 I+R
|
|
freq ( 12 - 12) = 686.5 [cm-1] --> B_1
|
|
|
|
Calculation of q = 0.0000000 0.0000000 -0.3067673
|
|
|
|
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
|
a serial algorithm will be used
|
|
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 385 385 121 10179 10179 1871
|
|
|
|
|
|
Title:
|
|
---
|
|
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 5.9612 a.u.
|
|
unit-cell volume = 299.0148 (a.u.)^3
|
|
number of atoms/cell = 4
|
|
number of atomic types = 2
|
|
number of electrons = 36.00
|
|
number of Kohn-Sham states= 18
|
|
kinetic-energy cutoff = 40.0000 Ry
|
|
charge density cutoff = 160.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 5.961200 celldm(2)= 0.000000 celldm(3)= 1.629900
|
|
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 1.629900 )
|
|
|
|
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 0.613535 )
|
|
|
|
|
|
PseudoPot. # 1 for Ga read from file:
|
|
./Ga-LDA.upf
|
|
MD5 check sum: 876592653117dae7654c8939816812b6
|
|
Pseudo is Norm-conserving + core correction, Zval = 13.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1858 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
PseudoPot. # 2 for N read from file:
|
|
./N-LDA.upf
|
|
MD5 check sum: 866fc8d98626a2fc4e4cda8444e99222
|
|
Pseudo is Norm-conserving + core correction, Zval = 5.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1058 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Ga 13.00 69.72300 Ga( 1.00)
|
|
N 5.00 14.00700 N ( 1.00)
|
|
|
|
12 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Ga tau( 1) = ( 0.5000000 0.2886751 0.0000000 )
|
|
2 N tau( 2) = ( 0.5000000 0.2886751 0.6135889 )
|
|
3 Ga tau( 3) = ( -0.0000000 0.5773503 0.8149500 )
|
|
4 N tau( 4) = ( -0.0000000 0.5773503 1.4285389 )
|
|
|
|
number of k points= 8
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
|
|
k( 2) = ( 0.0000000 0.0000000 -0.3067673), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 -0.3067673), wk = 0.2500000
|
|
k( 4) = ( 0.0000000 0.0000000 -0.6135346), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.7500000
|
|
k( 6) = ( 0.0000000 -0.5773503 -0.3067673), wk = 0.0000000
|
|
k( 7) = ( 0.0000000 -0.5773503 -0.3067673), wk = 0.7500000
|
|
k( 8) = ( 0.0000000 -0.5773503 -0.6135346), wk = 0.0000000
|
|
|
|
Dense grid: 10179 G-vectors FFT dimensions: ( 25, 25, 40)
|
|
|
|
Estimated max dynamical RAM per process > 9.84 MB
|
|
|
|
Check: negative core charge= -0.000043
|
|
|
|
The potential is recalculated from file :
|
|
./_ph0/gan.q_2/gan.save/charge-density
|
|
|
|
Starting wfcs are 26 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 2.78E-11, avg # of iterations = 12.5
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1279 PWs) bands (ev):
|
|
|
|
-5.1222 -5.1218 -4.1483 -4.1483 -4.1119 -4.1119 -3.9178 -3.9044
|
|
-3.9044 -3.5337 -3.5337 -1.4874 3.6171 10.2039 10.2039 11.2396
|
|
11.3819 11.3819
|
|
|
|
k = 0.0000 0.0000-0.3068 ( 1244 PWs) bands (ev):
|
|
|
|
-4.8119 -4.8119 -3.7210 -3.7210 -3.7210 -3.7210 -3.4570 -3.4570
|
|
-3.4570 -3.4570 -3.0734 -3.0734 7.1942 7.1942 10.8356 10.8356
|
|
10.8356 10.8356
|
|
|
|
k = 0.0000 0.0000-0.3068 ( 1244 PWs) bands (ev):
|
|
|
|
-4.8119 -4.8119 -3.7210 -3.7210 -3.7210 -3.7210 -3.4570 -3.4570
|
|
-3.4570 -3.4570 -3.0734 -3.0734 7.1942 7.1942 10.8356 10.8356
|
|
10.8356 10.8356
|
|
|
|
k = 0.0000 0.0000-0.6135 ( 1279 PWs) bands (ev):
|
|
|
|
-5.1222 -5.1218 -4.1483 -4.1483 -4.1119 -4.1119 -3.9178 -3.9044
|
|
-3.9044 -3.5337 -3.5337 -1.4874 3.6171 10.2039 10.2039 11.2396
|
|
11.3819 11.3819
|
|
|
|
k = 0.0000-0.5774 0.0000 ( 1276 PWs) bands (ev):
|
|
|
|
-5.1153 -4.7343 -4.3252 -4.2164 -4.0764 -3.8885 -3.7018 -3.6339
|
|
-3.6155 -3.5434 -1.5820 -0.5792 4.2826 5.5101 6.6453 8.2721
|
|
8.8451 10.2551
|
|
|
|
k = 0.0000-0.5774-0.3068 ( 1276 PWs) bands (ev):
|
|
|
|
-4.8925 -4.8925 -3.9923 -3.9923 -3.9365 -3.9365 -3.7847 -3.7847
|
|
-3.7484 -3.7484 -1.0708 -1.0708 4.0953 4.0953 9.1693 9.1693
|
|
9.2024 9.2024
|
|
|
|
k = 0.0000-0.5774-0.3068 ( 1276 PWs) bands (ev):
|
|
|
|
-4.8925 -4.8925 -3.9923 -3.9923 -3.9365 -3.9365 -3.7847 -3.7847
|
|
-3.7484 -3.7484 -1.0708 -1.0708 4.0953 4.0953 9.1693 9.1693
|
|
9.2024 9.2024
|
|
|
|
k = 0.0000-0.5774-0.6135 ( 1276 PWs) bands (ev):
|
|
|
|
-5.1153 -4.7343 -4.3252 -4.2164 -4.0764 -3.8885 -3.7018 -3.6339
|
|
-3.6155 -3.5434 -1.5820 -0.5792 4.2826 5.5101 6.6453 8.2721
|
|
8.8451 10.2551
|
|
|
|
highest occupied level (ev): 11.3819
|
|
|
|
Writing output data file ./_ph0/gan.q_2/gan.save/
|
|
|
|
---
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 5.9612 a.u.
|
|
unit-cell volume = 299.0148 (a.u.)^3
|
|
number of atoms/cell = 4
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 40.0000 Ry
|
|
charge density cut-off = 160.0000 Ry
|
|
convergence threshold = 1.0E-14
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 5.96120 celldm(2)= 0.00000 celldm(3)= 1.62990
|
|
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 1.6299 )
|
|
|
|
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 0.6135 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Ga 69.7230 tau( 1) = ( 0.50000 0.28868 0.00000 )
|
|
2 N 14.0070 tau( 2) = ( 0.50000 0.28868 0.61359 )
|
|
3 Ga 69.7230 tau( 3) = ( -0.00000 0.57735 0.81495 )
|
|
4 N 14.0070 tau( 4) = ( -0.00000 0.57735 1.42854 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 0.0000000 -0.3067673 )
|
|
|
|
13 Sym.Ops. (with q -> -q+G )
|
|
|
|
|
|
G cutoff = 144.0216 ( 10179 G-vectors) FFT grid: ( 25, 25, 40)
|
|
number of k points= 8
|
|
|
|
PseudoPot. # 1 for Ga read from file:
|
|
./Ga-LDA.upf
|
|
MD5 check sum: 876592653117dae7654c8939816812b6
|
|
Pseudo is Norm-conserving + core correction, Zval = 13.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1858 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
PseudoPot. # 2 for N read from file:
|
|
./N-LDA.upf
|
|
MD5 check sum: 866fc8d98626a2fc4e4cda8444e99222
|
|
Pseudo is Norm-conserving + core correction, Zval = 5.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1058 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
|
|
Mode symmetry, C_6v (6mm) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 4 irreducible representations
|
|
|
|
Representation 1 2 modes -A_1 To be done
|
|
|
|
Representation 2 2 modes -A_1 To be done
|
|
|
|
Representation 3 4 modes -E_1 To be done
|
|
|
|
Representation 4 4 modes -E_1 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 1.5000
|
|
PHONON : 1m16.13s CPU 1m16.90s WALL
|
|
|
|
|
|
|
|
Representation # 1 modes # 1 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 77.8 secs av.it.: 8.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.851E-04
|
|
|
|
iter # 2 total cpu time : 79.1 secs av.it.: 11.8
|
|
thresh= 1.360E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.932E-04
|
|
|
|
iter # 3 total cpu time : 80.2 secs av.it.: 10.5
|
|
thresh= 2.989E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.048E-07
|
|
|
|
iter # 4 total cpu time : 81.5 secs av.it.: 12.5
|
|
thresh= 8.395E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.622E-07
|
|
|
|
iter # 5 total cpu time : 82.8 secs av.it.: 11.8
|
|
thresh= 4.027E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.495E-10
|
|
|
|
iter # 6 total cpu time : 84.1 secs av.it.: 13.1
|
|
thresh= 2.120E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.161E-10
|
|
|
|
iter # 7 total cpu time : 85.3 secs av.it.: 11.5
|
|
thresh= 1.077E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.835E-11
|
|
|
|
iter # 8 total cpu time : 86.6 secs av.it.: 11.8
|
|
thresh= 8.268E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.404E-12
|
|
|
|
iter # 9 total cpu time : 87.8 secs av.it.: 12.0
|
|
thresh= 1.845E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.917E-14
|
|
|
|
iter # 10 total cpu time : 89.1 secs av.it.: 12.8
|
|
thresh= 1.385E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.581E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 3 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 90.3 secs av.it.: 10.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.130E-03
|
|
|
|
iter # 2 total cpu time : 91.6 secs av.it.: 12.5
|
|
thresh= 3.361E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.013E-03
|
|
|
|
iter # 3 total cpu time : 92.7 secs av.it.: 10.5
|
|
thresh= 7.754E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.721E-06
|
|
|
|
iter # 4 total cpu time : 94.0 secs av.it.: 13.5
|
|
thresh= 1.312E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.346E-07
|
|
|
|
iter # 5 total cpu time : 95.2 secs av.it.: 11.8
|
|
thresh= 7.312E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.891E-08
|
|
|
|
iter # 6 total cpu time : 96.5 secs av.it.: 12.4
|
|
thresh= 1.375E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.015E-10
|
|
|
|
iter # 7 total cpu time : 97.8 secs av.it.: 12.8
|
|
thresh= 1.736E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.198E-09
|
|
|
|
iter # 8 total cpu time : 99.0 secs av.it.: 11.5
|
|
thresh= 3.461E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.473E-12
|
|
|
|
iter # 9 total cpu time : 100.3 secs av.it.: 12.5
|
|
thresh= 2.544E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.987E-13
|
|
|
|
iter # 10 total cpu time : 101.6 secs av.it.: 12.5
|
|
thresh= 9.994E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.047E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 modes # 5 6 7 8
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 103.5 secs av.it.: 7.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.339E-07
|
|
|
|
iter # 2 total cpu time : 106.5 secs av.it.: 15.1
|
|
thresh= 5.779E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.557E-08
|
|
|
|
iter # 3 total cpu time : 109.6 secs av.it.: 15.2
|
|
thresh= 1.248E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.700E-10
|
|
|
|
iter # 4 total cpu time : 112.6 secs av.it.: 15.2
|
|
thresh= 1.924E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.343E-11
|
|
|
|
iter # 5 total cpu time : 115.6 secs av.it.: 15.1
|
|
thresh= 3.665E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.517E-13
|
|
|
|
iter # 6 total cpu time : 118.6 secs av.it.: 15.0
|
|
thresh= 3.895E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.196E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 modes # 9 10 11 12
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 120.9 secs av.it.: 10.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.559E-06
|
|
|
|
iter # 2 total cpu time : 123.9 secs av.it.: 15.6
|
|
thresh= 1.886E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.733E-07
|
|
|
|
iter # 3 total cpu time : 126.9 secs av.it.: 15.1
|
|
thresh= 7.572E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.101E-09
|
|
|
|
iter # 4 total cpu time : 129.9 secs av.it.: 15.2
|
|
thresh= 4.583E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.354E-11
|
|
|
|
iter # 5 total cpu time : 132.8 secs av.it.: 14.2
|
|
thresh= 3.679E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.695E-13
|
|
|
|
iter # 6 total cpu time : 135.9 secs av.it.: 15.1
|
|
thresh= 9.325E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.202E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 1
|
|
List of q in the star:
|
|
1 0.000000000 0.000000000 -0.306767286
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 0.000000000 -0.306767286 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 4.581940 [THz] = 152.837060 [cm-1]
|
|
freq ( 2) = 4.581940 [THz] = 152.837060 [cm-1]
|
|
freq ( 3) = 4.581940 [THz] = 152.837060 [cm-1]
|
|
freq ( 4) = 4.581940 [THz] = 152.837060 [cm-1]
|
|
freq ( 5) = 8.798748 [THz] = 293.494651 [cm-1]
|
|
freq ( 6) = 8.798748 [THz] = 293.494651 [cm-1]
|
|
freq ( 7) = 18.566748 [THz] = 619.320060 [cm-1]
|
|
freq ( 8) = 18.566748 [THz] = 619.320060 [cm-1]
|
|
freq ( 9) = 18.566748 [THz] = 619.320060 [cm-1]
|
|
freq ( 10) = 18.566748 [THz] = 619.320060 [cm-1]
|
|
freq ( 11) = 21.792569 [THz] = 726.921846 [cm-1]
|
|
freq ( 12) = 21.792569 [THz] = 726.921846 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_6v (6mm) point group:
|
|
|
|
freq ( 1 - 2) = 152.8 [cm-1] --> E_1
|
|
freq ( 3 - 4) = 152.8 [cm-1] --> E_2
|
|
freq ( 5 - 5) = 293.5 [cm-1] --> A_1
|
|
freq ( 6 - 6) = 293.5 [cm-1] --> B_1
|
|
freq ( 7 - 8) = 619.3 [cm-1] --> E_1
|
|
freq ( 9 - 10) = 619.3 [cm-1] --> E_2
|
|
freq ( 11 - 11) = 726.9 [cm-1] --> A_1
|
|
freq ( 12 - 12) = 726.9 [cm-1] --> B_1
|
|
|
|
Calculation of q = 0.0000000 -0.5773503 0.0000000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 385 385 139 10179 10179 2189
|
|
|
|
|
|
Title:
|
|
---
|
|
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 5.9612 a.u.
|
|
unit-cell volume = 299.0148 (a.u.)^3
|
|
number of atoms/cell = 4
|
|
number of atomic types = 2
|
|
number of electrons = 36.00
|
|
number of Kohn-Sham states= 18
|
|
kinetic-energy cutoff = 40.0000 Ry
|
|
charge density cutoff = 160.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 5.961200 celldm(2)= 0.000000 celldm(3)= 1.629900
|
|
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 1.629900 )
|
|
|
|
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 0.613535 )
|
|
|
|
|
|
PseudoPot. # 1 for Ga read from file:
|
|
./Ga-LDA.upf
|
|
MD5 check sum: 876592653117dae7654c8939816812b6
|
|
Pseudo is Norm-conserving + core correction, Zval = 13.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1858 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
PseudoPot. # 2 for N read from file:
|
|
./N-LDA.upf
|
|
MD5 check sum: 866fc8d98626a2fc4e4cda8444e99222
|
|
Pseudo is Norm-conserving + core correction, Zval = 5.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1058 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Ga 13.00 69.72300 Ga( 1.00)
|
|
N 5.00 14.00700 N ( 1.00)
|
|
|
|
12 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Ga tau( 1) = ( 0.5000000 0.2886751 0.0000000 )
|
|
2 N tau( 2) = ( 0.5000000 0.2886751 0.6135889 )
|
|
3 Ga tau( 3) = ( -0.0000000 0.5773503 0.8149500 )
|
|
4 N tau( 4) = ( -0.0000000 0.5773503 1.4285389 )
|
|
|
|
number of k points= 12
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
|
|
k( 2) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 -0.3067673), wk = 0.2500000
|
|
k( 4) = ( 0.0000000 -0.5773503 -0.3067673), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.2500000
|
|
k( 6) = ( 0.0000000 -1.1547005 0.0000000), wk = 0.0000000
|
|
k( 7) = ( 0.0000000 -0.5773503 -0.3067673), wk = 0.2500000
|
|
k( 8) = ( 0.0000000 -1.1547005 -0.3067673), wk = 0.0000000
|
|
k( 9) = ( 0.5000000 0.2886751 0.0000000), wk = 0.5000000
|
|
k( 10) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.0000000
|
|
k( 11) = ( 0.5000000 0.2886751 -0.3067673), wk = 0.5000000
|
|
k( 12) = ( 0.5000000 -0.2886751 -0.3067673), wk = 0.0000000
|
|
|
|
Dense grid: 10179 G-vectors FFT dimensions: ( 25, 25, 40)
|
|
|
|
Estimated max dynamical RAM per process > 9.88 MB
|
|
|
|
Check: negative core charge= -0.000043
|
|
|
|
The potential is recalculated from file :
|
|
./_ph0/gan.q_3/gan.save/charge-density
|
|
|
|
Starting wfcs are 26 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 2.78E-11, avg # of iterations = 12.3
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1279 PWs) bands (ev):
|
|
|
|
-5.1222 -5.1218 -4.1483 -4.1483 -4.1119 -4.1119 -3.9178 -3.9044
|
|
-3.9044 -3.5337 -3.5337 -1.4874 3.6171 10.2039 10.2039 11.2396
|
|
11.3819 11.3819
|
|
|
|
k = 0.0000-0.5774 0.0000 ( 1276 PWs) bands (ev):
|
|
|
|
-5.1153 -4.7343 -4.3252 -4.2164 -4.0764 -3.8885 -3.7018 -3.6339
|
|
-3.6155 -3.5434 -1.5820 -0.5792 4.2826 5.5101 6.6453 8.2721
|
|
8.8451 10.2551
|
|
|
|
k = 0.0000 0.0000-0.3068 ( 1244 PWs) bands (ev):
|
|
|
|
-4.8119 -4.8119 -3.7210 -3.7210 -3.7210 -3.7210 -3.4570 -3.4570
|
|
-3.4570 -3.4570 -3.0734 -3.0734 7.1942 7.1942 10.8356 10.8356
|
|
10.8356 10.8356
|
|
|
|
k = 0.0000-0.5774-0.3068 ( 1276 PWs) bands (ev):
|
|
|
|
-4.8925 -4.8925 -3.9923 -3.9923 -3.9365 -3.9365 -3.7847 -3.7847
|
|
-3.7484 -3.7484 -1.0708 -1.0708 4.0953 4.0953 9.1693 9.1693
|
|
9.2024 9.2024
|
|
|
|
k = 0.0000-0.5774 0.0000 ( 1276 PWs) bands (ev):
|
|
|
|
-5.1153 -4.7343 -4.3252 -4.2164 -4.0764 -3.8885 -3.7018 -3.6339
|
|
-3.6155 -3.5434 -1.5820 -0.5792 4.2826 5.5101 6.6453 8.2721
|
|
8.8451 10.2551
|
|
|
|
k = 0.0000-1.1547 0.0000 ( 1279 PWs) bands (ev):
|
|
|
|
-5.1222 -5.1218 -4.1483 -4.1483 -4.1119 -4.1119 -3.9178 -3.9044
|
|
-3.9044 -3.5337 -3.5337 -1.4874 3.6171 10.2039 10.2039 11.2396
|
|
11.3819 11.3819
|
|
|
|
k = 0.0000-0.5774-0.3068 ( 1276 PWs) bands (ev):
|
|
|
|
-4.8925 -4.8925 -3.9923 -3.9923 -3.9365 -3.9365 -3.7847 -3.7847
|
|
-3.7484 -3.7484 -1.0708 -1.0708 4.0953 4.0953 9.1693 9.1693
|
|
9.2024 9.2024
|
|
|
|
k = 0.0000-1.1547-0.3068 ( 1244 PWs) bands (ev):
|
|
|
|
-4.8119 -4.8119 -3.7210 -3.7210 -3.7210 -3.7210 -3.4570 -3.4570
|
|
-3.4570 -3.4570 -3.0734 -3.0734 7.1942 7.1942 10.8356 10.8356
|
|
10.8356 10.8356
|
|
|
|
k = 0.5000 0.2887 0.0000 ( 1276 PWs) bands (ev):
|
|
|
|
-5.1153 -4.7343 -4.3252 -4.2164 -4.0764 -3.8885 -3.7018 -3.6339
|
|
-3.6155 -3.5434 -1.5820 -0.5792 4.2826 5.5101 6.6453 8.2721
|
|
8.8451 10.2551
|
|
|
|
k = 0.5000-0.2887 0.0000 ( 1276 PWs) bands (ev):
|
|
|
|
-5.1153 -4.7343 -4.3252 -4.2164 -4.0764 -3.8885 -3.7018 -3.6339
|
|
-3.6155 -3.5434 -1.5820 -0.5792 4.2826 5.5101 6.6453 8.2721
|
|
8.8451 10.2551
|
|
|
|
k = 0.5000 0.2887-0.3068 ( 1276 PWs) bands (ev):
|
|
|
|
-4.8925 -4.8925 -3.9923 -3.9923 -3.9365 -3.9365 -3.7847 -3.7847
|
|
-3.7484 -3.7484 -1.0708 -1.0708 4.0953 4.0953 9.1693 9.1693
|
|
9.2024 9.2024
|
|
|
|
k = 0.5000-0.2887-0.3068 ( 1276 PWs) bands (ev):
|
|
|
|
-4.8925 -4.8925 -3.9923 -3.9923 -3.9365 -3.9365 -3.7847 -3.7847
|
|
-3.7484 -3.7484 -1.0708 -1.0708 4.0953 4.0953 9.1693 9.1693
|
|
9.2024 9.2024
|
|
|
|
highest occupied level (ev): 11.3819
|
|
|
|
Writing output data file ./_ph0/gan.q_3/gan.save/
|
|
|
|
---
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 5.9612 a.u.
|
|
unit-cell volume = 299.0148 (a.u.)^3
|
|
number of atoms/cell = 4
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 40.0000 Ry
|
|
charge density cut-off = 160.0000 Ry
|
|
convergence threshold = 1.0E-14
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 5.96120 celldm(2)= 0.00000 celldm(3)= 1.62990
|
|
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 1.6299 )
|
|
|
|
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 0.6135 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Ga 69.7230 tau( 1) = ( 0.50000 0.28868 0.00000 )
|
|
2 N 14.0070 tau( 2) = ( 0.50000 0.28868 0.61359 )
|
|
3 Ga 69.7230 tau( 3) = ( -0.00000 0.57735 0.81495 )
|
|
4 N 14.0070 tau( 4) = ( -0.00000 0.57735 1.42854 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 -0.5773503 0.0000000 )
|
|
|
|
5 Sym.Ops. (with q -> -q+G )
|
|
|
|
|
|
G cutoff = 144.0216 ( 10179 G-vectors) FFT grid: ( 25, 25, 40)
|
|
number of k points= 12
|
|
|
|
PseudoPot. # 1 for Ga read from file:
|
|
./Ga-LDA.upf
|
|
MD5 check sum: 876592653117dae7654c8939816812b6
|
|
Pseudo is Norm-conserving + core correction, Zval = 13.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1858 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
PseudoPot. # 2 for N read from file:
|
|
./N-LDA.upf
|
|
MD5 check sum: 866fc8d98626a2fc4e4cda8444e99222
|
|
Pseudo is Norm-conserving + core correction, Zval = 5.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1058 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 12 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 2 1 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 3 1 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 4 1 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 5 1 modes -A_2 D_2 S_2 To be done
|
|
|
|
Representation 6 1 modes -A_2 D_2 S_2 To be done
|
|
|
|
Representation 7 1 modes -B_1 D_3 S_3 To be done
|
|
|
|
Representation 8 1 modes -B_1 D_3 S_3 To be done
|
|
|
|
Representation 9 1 modes -B_1 D_3 S_3 To be done
|
|
|
|
Representation 10 1 modes -B_1 D_3 S_3 To be done
|
|
|
|
Representation 11 1 modes -B_2 D_4 S_4 To be done
|
|
|
|
Representation 12 1 modes -B_2 D_4 S_4 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 1.5000
|
|
PHONON : 2m17.92s CPU 2m19.23s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 140.0 secs av.it.: 8.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.177E-04
|
|
|
|
iter # 2 total cpu time : 141.0 secs av.it.: 12.7
|
|
thresh= 1.085E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.803E-04
|
|
|
|
iter # 3 total cpu time : 141.9 secs av.it.: 11.7
|
|
thresh= 1.343E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.212E-06
|
|
|
|
iter # 4 total cpu time : 142.9 secs av.it.: 11.7
|
|
thresh= 1.792E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.518E-08
|
|
|
|
iter # 5 total cpu time : 143.9 secs av.it.: 12.7
|
|
thresh= 2.742E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.031E-09
|
|
|
|
iter # 6 total cpu time : 144.9 secs av.it.: 12.7
|
|
thresh= 4.507E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.172E-10
|
|
|
|
iter # 7 total cpu time : 145.9 secs av.it.: 12.8
|
|
thresh= 1.083E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.759E-12
|
|
|
|
iter # 8 total cpu time : 146.9 secs av.it.: 13.5
|
|
thresh= 2.400E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.739E-13
|
|
|
|
iter # 9 total cpu time : 148.0 secs av.it.: 12.8
|
|
thresh= 8.797E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.693E-13
|
|
|
|
iter # 10 total cpu time : 148.9 secs av.it.: 12.2
|
|
thresh= 4.114E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.212E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 149.8 secs av.it.: 10.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.065E-04
|
|
|
|
iter # 2 total cpu time : 150.9 secs av.it.: 13.3
|
|
thresh= 1.437E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.721E-04
|
|
|
|
iter # 3 total cpu time : 151.8 secs av.it.: 12.2
|
|
thresh= 1.650E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.505E-05
|
|
|
|
iter # 4 total cpu time : 152.8 secs av.it.: 12.0
|
|
thresh= 5.005E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.621E-07
|
|
|
|
iter # 5 total cpu time : 153.8 secs av.it.: 12.7
|
|
thresh= 4.026E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.491E-08
|
|
|
|
iter # 6 total cpu time : 154.8 secs av.it.: 12.7
|
|
thresh= 1.578E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.242E-09
|
|
|
|
iter # 7 total cpu time : 155.8 secs av.it.: 12.8
|
|
thresh= 3.524E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.731E-11
|
|
|
|
iter # 8 total cpu time : 156.9 secs av.it.: 13.2
|
|
thresh= 9.864E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.125E-12
|
|
|
|
iter # 9 total cpu time : 157.9 secs av.it.: 13.5
|
|
thresh= 2.475E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.244E-12
|
|
|
|
iter # 10 total cpu time : 158.9 secs av.it.: 12.7
|
|
thresh= 1.115E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.128E-13
|
|
|
|
iter # 11 total cpu time : 159.9 secs av.it.: 12.3
|
|
thresh= 7.828E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.077E-13
|
|
|
|
iter # 12 total cpu time : 160.9 secs av.it.: 12.7
|
|
thresh= 3.281E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.983E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 161.6 secs av.it.: 8.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.037E-05
|
|
|
|
iter # 2 total cpu time : 162.7 secs av.it.: 13.2
|
|
thresh= 4.513E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.312E-06
|
|
|
|
iter # 3 total cpu time : 163.7 secs av.it.: 12.7
|
|
thresh= 2.704E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.435E-07
|
|
|
|
iter # 4 total cpu time : 164.6 secs av.it.: 11.8
|
|
thresh= 7.372E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.153E-08
|
|
|
|
iter # 5 total cpu time : 165.6 secs av.it.: 12.8
|
|
thresh= 1.467E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.301E-09
|
|
|
|
iter # 6 total cpu time : 166.5 secs av.it.: 11.8
|
|
thresh= 7.938E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.496E-10
|
|
|
|
iter # 7 total cpu time : 167.6 secs av.it.: 12.8
|
|
thresh= 1.223E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.849E-12
|
|
|
|
iter # 8 total cpu time : 168.6 secs av.it.: 13.5
|
|
thresh= 2.617E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.914E-13
|
|
|
|
iter # 9 total cpu time : 169.7 secs av.it.: 13.5
|
|
thresh= 8.896E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.167E-13
|
|
|
|
iter # 10 total cpu time : 170.7 secs av.it.: 12.5
|
|
thresh= 3.417E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.479E-14
|
|
|
|
iter # 11 total cpu time : 171.7 secs av.it.: 12.8
|
|
thresh= 1.216E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.303E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 mode # 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 172.6 secs av.it.: 10.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.290E-04
|
|
|
|
iter # 2 total cpu time : 173.7 secs av.it.: 13.0
|
|
thresh= 2.879E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.738E-03
|
|
|
|
iter # 3 total cpu time : 174.6 secs av.it.: 11.7
|
|
thresh= 4.168E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.096E-05
|
|
|
|
iter # 4 total cpu time : 175.6 secs av.it.: 11.8
|
|
thresh= 4.578E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.606E-07
|
|
|
|
iter # 5 total cpu time : 176.6 secs av.it.: 12.7
|
|
thresh= 6.005E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.452E-08
|
|
|
|
iter # 6 total cpu time : 177.6 secs av.it.: 12.7
|
|
thresh= 1.205E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.558E-10
|
|
|
|
iter # 7 total cpu time : 178.7 secs av.it.: 13.5
|
|
thresh= 2.749E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.192E-10
|
|
|
|
iter # 8 total cpu time : 179.7 secs av.it.: 13.0
|
|
thresh= 1.092E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.384E-12
|
|
|
|
iter # 9 total cpu time : 180.7 secs av.it.: 12.2
|
|
thresh= 2.094E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.933E-13
|
|
|
|
iter # 10 total cpu time : 181.7 secs av.it.: 12.8
|
|
thresh= 6.271E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.132E-13
|
|
|
|
iter # 11 total cpu time : 182.7 secs av.it.: 12.5
|
|
thresh= 3.365E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.029E-14
|
|
|
|
iter # 12 total cpu time : 183.6 secs av.it.: 12.5
|
|
thresh= 1.015E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.880E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 mode # 5
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 184.4 secs av.it.: 7.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.102E-06
|
|
|
|
iter # 2 total cpu time : 185.3 secs av.it.: 12.7
|
|
thresh= 2.470E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.088E-07
|
|
|
|
iter # 3 total cpu time : 186.3 secs av.it.: 12.8
|
|
thresh= 6.393E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.048E-08
|
|
|
|
iter # 4 total cpu time : 187.3 secs av.it.: 12.8
|
|
thresh= 1.024E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.987E-10
|
|
|
|
iter # 5 total cpu time : 188.3 secs av.it.: 12.5
|
|
thresh= 1.410E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.278E-12
|
|
|
|
iter # 6 total cpu time : 189.3 secs av.it.: 12.5
|
|
thresh= 1.509E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.831E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 mode # 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 190.1 secs av.it.: 9.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.233E-05
|
|
|
|
iter # 2 total cpu time : 191.2 secs av.it.: 13.2
|
|
thresh= 7.895E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.146E-05
|
|
|
|
iter # 3 total cpu time : 192.2 secs av.it.: 12.7
|
|
thresh= 3.385E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.237E-08
|
|
|
|
iter # 4 total cpu time : 193.1 secs av.it.: 12.7
|
|
thresh= 1.799E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.449E-10
|
|
|
|
iter # 5 total cpu time : 194.1 secs av.it.: 12.5
|
|
thresh= 1.565E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.232E-11
|
|
|
|
iter # 6 total cpu time : 195.1 secs av.it.: 12.8
|
|
thresh= 4.724E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.237E-14
|
|
|
|
iter # 7 total cpu time : 196.1 secs av.it.: 12.0
|
|
thresh= 1.799E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.059E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 7 mode # 7
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 196.8 secs av.it.: 8.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.051E-05
|
|
|
|
iter # 2 total cpu time : 197.9 secs av.it.: 13.2
|
|
thresh= 3.242E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.872E-06
|
|
|
|
iter # 3 total cpu time : 198.9 secs av.it.: 13.0
|
|
thresh= 1.368E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.557E-08
|
|
|
|
iter # 4 total cpu time : 200.0 secs av.it.: 13.3
|
|
thresh= 1.886E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.258E-08
|
|
|
|
iter # 5 total cpu time : 201.0 secs av.it.: 11.7
|
|
thresh= 1.121E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.492E-10
|
|
|
|
iter # 6 total cpu time : 202.0 secs av.it.: 12.5
|
|
thresh= 2.548E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.412E-11
|
|
|
|
iter # 7 total cpu time : 203.0 secs av.it.: 13.0
|
|
thresh= 4.911E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.731E-12
|
|
|
|
iter # 8 total cpu time : 204.0 secs av.it.: 13.2
|
|
thresh= 1.316E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.334E-13
|
|
|
|
iter # 9 total cpu time : 205.1 secs av.it.: 12.7
|
|
thresh= 3.652E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.534E-14
|
|
|
|
iter # 10 total cpu time : 206.1 secs av.it.: 12.5
|
|
thresh= 1.238E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.499E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 8 mode # 8
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 207.0 secs av.it.: 10.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.724E-04
|
|
|
|
iter # 2 total cpu time : 208.1 secs av.it.: 13.5
|
|
thresh= 1.313E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.417E-04
|
|
|
|
iter # 3 total cpu time : 209.1 secs av.it.: 12.3
|
|
thresh= 1.190E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.109E-05
|
|
|
|
iter # 4 total cpu time : 210.0 secs av.it.: 11.8
|
|
thresh= 3.331E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.052E-08
|
|
|
|
iter # 5 total cpu time : 211.0 secs av.it.: 12.5
|
|
thresh= 2.248E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.937E-09
|
|
|
|
iter # 6 total cpu time : 212.1 secs av.it.: 12.5
|
|
thresh= 9.968E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.609E-10
|
|
|
|
iter # 7 total cpu time : 213.1 secs av.it.: 13.0
|
|
thresh= 1.269E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.934E-11
|
|
|
|
iter # 8 total cpu time : 214.1 secs av.it.: 13.2
|
|
thresh= 4.397E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.479E-12
|
|
|
|
iter # 9 total cpu time : 215.2 secs av.it.: 13.0
|
|
thresh= 1.575E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.191E-14
|
|
|
|
iter # 10 total cpu time : 216.2 secs av.it.: 13.0
|
|
thresh= 2.488E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.112E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 9 mode # 9
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 217.1 secs av.it.: 10.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.296E-04
|
|
|
|
iter # 2 total cpu time : 218.2 secs av.it.: 13.5
|
|
thresh= 1.515E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.701E-04
|
|
|
|
iter # 3 total cpu time : 219.1 secs av.it.: 12.3
|
|
thresh= 1.643E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.740E-05
|
|
|
|
iter # 4 total cpu time : 220.1 secs av.it.: 11.8
|
|
thresh= 4.171E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.770E-07
|
|
|
|
iter # 5 total cpu time : 221.1 secs av.it.: 12.7
|
|
thresh= 4.208E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.744E-09
|
|
|
|
iter # 6 total cpu time : 222.2 secs av.it.: 13.0
|
|
thresh= 8.212E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.155E-10
|
|
|
|
iter # 7 total cpu time : 223.2 secs av.it.: 12.5
|
|
thresh= 1.468E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.689E-11
|
|
|
|
iter # 8 total cpu time : 224.2 secs av.it.: 13.0
|
|
thresh= 5.185E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.043E-12
|
|
|
|
iter # 9 total cpu time : 225.3 secs av.it.: 13.0
|
|
thresh= 1.744E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.597E-13
|
|
|
|
iter # 10 total cpu time : 226.3 secs av.it.: 12.5
|
|
thresh= 3.997E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.107E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 10 mode # 10
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 227.1 secs av.it.: 8.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.479E-05
|
|
|
|
iter # 2 total cpu time : 228.0 secs av.it.: 12.3
|
|
thresh= 6.693E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.735E-05
|
|
|
|
iter # 3 total cpu time : 229.0 secs av.it.: 11.5
|
|
thresh= 5.230E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.182E-06
|
|
|
|
iter # 4 total cpu time : 229.9 secs av.it.: 11.7
|
|
thresh= 1.087E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.146E-08
|
|
|
|
iter # 5 total cpu time : 230.9 secs av.it.: 12.2
|
|
thresh= 2.268E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.410E-10
|
|
|
|
iter # 6 total cpu time : 231.9 secs av.it.: 12.7
|
|
thresh= 1.552E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.188E-12
|
|
|
|
iter # 7 total cpu time : 232.9 secs av.it.: 12.7
|
|
thresh= 3.031E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.326E-13
|
|
|
|
iter # 8 total cpu time : 234.0 secs av.it.: 13.2
|
|
thresh= 7.298E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.101E-14
|
|
|
|
iter # 9 total cpu time : 235.0 secs av.it.: 12.8
|
|
thresh= 1.449E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.605E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 11 mode # 11
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 235.7 secs av.it.: 8.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.056E-05
|
|
|
|
iter # 2 total cpu time : 236.8 secs av.it.: 12.7
|
|
thresh= 3.250E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.747E-06
|
|
|
|
iter # 3 total cpu time : 237.8 secs av.it.: 12.7
|
|
thresh= 1.322E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.990E-08
|
|
|
|
iter # 4 total cpu time : 238.8 secs av.it.: 12.7
|
|
thresh= 1.411E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.814E-10
|
|
|
|
iter # 5 total cpu time : 239.7 secs av.it.: 12.5
|
|
thresh= 1.347E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.414E-12
|
|
|
|
iter # 6 total cpu time : 240.7 secs av.it.: 12.3
|
|
thresh= 2.101E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.011E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 12 mode # 12
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 241.5 secs av.it.: 10.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.681E-05
|
|
|
|
iter # 2 total cpu time : 242.6 secs av.it.: 13.3
|
|
thresh= 9.839E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.855E-05
|
|
|
|
iter # 3 total cpu time : 243.6 secs av.it.: 12.5
|
|
thresh= 5.344E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.435E-08
|
|
|
|
iter # 4 total cpu time : 244.6 secs av.it.: 12.5
|
|
thresh= 1.560E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.021E-10
|
|
|
|
iter # 5 total cpu time : 245.6 secs av.it.: 12.8
|
|
thresh= 2.005E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.737E-11
|
|
|
|
iter # 6 total cpu time : 246.5 secs av.it.: 12.5
|
|
thresh= 6.113E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.169E-14
|
|
|
|
iter # 7 total cpu time : 247.5 secs av.it.: 12.2
|
|
thresh= 2.273E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.607E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 3
|
|
List of q in the star:
|
|
1 0.000000000 -0.577350269 0.000000000
|
|
2 0.500000000 0.288675135 0.000000000
|
|
3 -0.500000000 0.288675135 0.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 -0.577350269 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 5.284789 [THz] = 176.281586 [cm-1]
|
|
freq ( 2) = 7.038881 [THz] = 234.791810 [cm-1]
|
|
freq ( 3) = 7.862070 [THz] = 262.250420 [cm-1]
|
|
freq ( 4) = 8.789671 [THz] = 293.191875 [cm-1]
|
|
freq ( 5) = 12.474102 [THz] = 416.091239 [cm-1]
|
|
freq ( 6) = 13.332524 [THz] = 444.725116 [cm-1]
|
|
freq ( 7) = 16.847222 [THz] = 561.962826 [cm-1]
|
|
freq ( 8) = 17.257966 [THz] = 575.663788 [cm-1]
|
|
freq ( 9) = 17.389347 [THz] = 580.046166 [cm-1]
|
|
freq ( 10) = 18.369373 [THz] = 612.736322 [cm-1]
|
|
freq ( 11) = 20.145195 [THz] = 671.971378 [cm-1]
|
|
freq ( 12) = 20.410651 [THz] = 680.826047 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
freq ( 1 - 1) = 176.3 [cm-1] --> A_2 D_2 S_2
|
|
freq ( 2 - 2) = 234.8 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 3 - 3) = 262.3 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 4 - 4) = 293.2 [cm-1] --> A_1 D_1 S_1
|
|
freq ( 5 - 5) = 416.1 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 6 - 6) = 444.7 [cm-1] --> A_1 D_1 S_1
|
|
freq ( 7 - 7) = 562.0 [cm-1] --> A_2 D_2 S_2
|
|
freq ( 8 - 8) = 575.7 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 9 - 9) = 580.0 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 10 - 10) = 612.7 [cm-1] --> A_1 D_1 S_1
|
|
freq ( 11 - 11) = 672.0 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 12 - 12) = 680.8 [cm-1] --> A_1 D_1 S_1
|
|
|
|
Calculation of q = 0.0000000 -0.5773503 -0.3067673
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 385 385 151 10179 10179 2297
|
|
|
|
|
|
Title:
|
|
---
|
|
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 5.9612 a.u.
|
|
unit-cell volume = 299.0148 (a.u.)^3
|
|
number of atoms/cell = 4
|
|
number of atomic types = 2
|
|
number of electrons = 36.00
|
|
number of Kohn-Sham states= 18
|
|
kinetic-energy cutoff = 40.0000 Ry
|
|
charge density cutoff = 160.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 5.961200 celldm(2)= 0.000000 celldm(3)= 1.629900
|
|
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 1.629900 )
|
|
|
|
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 0.613535 )
|
|
|
|
|
|
PseudoPot. # 1 for Ga read from file:
|
|
./Ga-LDA.upf
|
|
MD5 check sum: 876592653117dae7654c8939816812b6
|
|
Pseudo is Norm-conserving + core correction, Zval = 13.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1858 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
PseudoPot. # 2 for N read from file:
|
|
./N-LDA.upf
|
|
MD5 check sum: 866fc8d98626a2fc4e4cda8444e99222
|
|
Pseudo is Norm-conserving + core correction, Zval = 5.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1058 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Ga 13.00 69.72300 Ga( 1.00)
|
|
N 5.00 14.00700 N ( 1.00)
|
|
|
|
12 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Ga tau( 1) = ( 0.5000000 0.2886751 0.0000000 )
|
|
2 N tau( 2) = ( 0.5000000 0.2886751 0.6135889 )
|
|
3 Ga tau( 3) = ( -0.0000000 0.5773503 0.8149500 )
|
|
4 N tau( 4) = ( -0.0000000 0.5773503 1.4285389 )
|
|
|
|
number of k points= 12
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
|
|
k( 2) = ( 0.0000000 -0.5773503 -0.3067673), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 -0.3067673), wk = 0.2500000
|
|
k( 4) = ( 0.0000000 -0.5773503 -0.6135346), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.2500000
|
|
k( 6) = ( 0.0000000 -1.1547005 -0.3067673), wk = 0.0000000
|
|
k( 7) = ( 0.0000000 -0.5773503 -0.3067673), wk = 0.2500000
|
|
k( 8) = ( 0.0000000 -1.1547005 -0.6135346), wk = 0.0000000
|
|
k( 9) = ( 0.5000000 0.2886751 0.0000000), wk = 0.5000000
|
|
k( 10) = ( 0.5000000 -0.2886751 -0.3067673), wk = 0.0000000
|
|
k( 11) = ( 0.5000000 0.2886751 -0.3067673), wk = 0.5000000
|
|
k( 12) = ( 0.5000000 -0.2886751 -0.6135346), wk = 0.0000000
|
|
|
|
Dense grid: 10179 G-vectors FFT dimensions: ( 25, 25, 40)
|
|
|
|
Estimated max dynamical RAM per process > 9.89 MB
|
|
|
|
Check: negative core charge= -0.000043
|
|
|
|
The potential is recalculated from file :
|
|
./_ph0/gan.q_4/gan.save/charge-density
|
|
|
|
Starting wfcs are 26 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 2.78E-11, avg # of iterations = 12.3
|
|
|
|
total cpu time spent up to now is 4.8 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1279 PWs) bands (ev):
|
|
|
|
-5.1222 -5.1218 -4.1483 -4.1483 -4.1119 -4.1119 -3.9178 -3.9044
|
|
-3.9044 -3.5337 -3.5337 -1.4874 3.6171 10.2039 10.2039 11.2396
|
|
11.3819 11.3819
|
|
|
|
k = 0.0000-0.5774-0.3068 ( 1276 PWs) bands (ev):
|
|
|
|
-4.8925 -4.8925 -3.9923 -3.9923 -3.9365 -3.9365 -3.7847 -3.7847
|
|
-3.7484 -3.7484 -1.0708 -1.0708 4.0953 4.0953 9.1693 9.1693
|
|
9.2024 9.2024
|
|
|
|
k = 0.0000 0.0000-0.3068 ( 1244 PWs) bands (ev):
|
|
|
|
-4.8119 -4.8119 -3.7210 -3.7210 -3.7210 -3.7210 -3.4570 -3.4570
|
|
-3.4570 -3.4570 -3.0734 -3.0734 7.1942 7.1942 10.8356 10.8356
|
|
10.8356 10.8356
|
|
|
|
k = 0.0000-0.5774-0.6135 ( 1276 PWs) bands (ev):
|
|
|
|
-5.1153 -4.7343 -4.3252 -4.2164 -4.0764 -3.8885 -3.7018 -3.6339
|
|
-3.6155 -3.5434 -1.5820 -0.5792 4.2826 5.5101 6.6453 8.2721
|
|
8.8451 10.2551
|
|
|
|
k = 0.0000-0.5774 0.0000 ( 1276 PWs) bands (ev):
|
|
|
|
-5.1153 -4.7343 -4.3252 -4.2164 -4.0764 -3.8885 -3.7018 -3.6339
|
|
-3.6155 -3.5434 -1.5820 -0.5792 4.2826 5.5101 6.6453 8.2721
|
|
8.8451 10.2551
|
|
|
|
k = 0.0000-1.1547-0.3068 ( 1244 PWs) bands (ev):
|
|
|
|
-4.8119 -4.8119 -3.7210 -3.7210 -3.7210 -3.7210 -3.4570 -3.4570
|
|
-3.4570 -3.4570 -3.0734 -3.0734 7.1942 7.1942 10.8356 10.8356
|
|
10.8356 10.8356
|
|
|
|
k = 0.0000-0.5774-0.3068 ( 1276 PWs) bands (ev):
|
|
|
|
-4.8925 -4.8925 -3.9923 -3.9923 -3.9365 -3.9365 -3.7847 -3.7847
|
|
-3.7484 -3.7484 -1.0708 -1.0708 4.0953 4.0953 9.1693 9.1693
|
|
9.2024 9.2024
|
|
|
|
k = 0.0000-1.1547-0.6135 ( 1279 PWs) bands (ev):
|
|
|
|
-5.1222 -5.1218 -4.1483 -4.1483 -4.1119 -4.1119 -3.9178 -3.9044
|
|
-3.9044 -3.5337 -3.5337 -1.4874 3.6171 10.2039 10.2039 11.2396
|
|
11.3819 11.3819
|
|
|
|
k = 0.5000 0.2887 0.0000 ( 1276 PWs) bands (ev):
|
|
|
|
-5.1153 -4.7343 -4.3252 -4.2164 -4.0764 -3.8885 -3.7018 -3.6339
|
|
-3.6155 -3.5434 -1.5820 -0.5792 4.2826 5.5101 6.6453 8.2721
|
|
8.8451 10.2551
|
|
|
|
k = 0.5000-0.2887-0.3068 ( 1276 PWs) bands (ev):
|
|
|
|
-4.8925 -4.8925 -3.9923 -3.9923 -3.9365 -3.9365 -3.7847 -3.7847
|
|
-3.7484 -3.7484 -1.0708 -1.0708 4.0953 4.0953 9.1693 9.1693
|
|
9.2024 9.2024
|
|
|
|
k = 0.5000 0.2887-0.3068 ( 1276 PWs) bands (ev):
|
|
|
|
-4.8925 -4.8925 -3.9923 -3.9923 -3.9365 -3.9365 -3.7847 -3.7847
|
|
-3.7484 -3.7484 -1.0708 -1.0708 4.0953 4.0953 9.1693 9.1693
|
|
9.2024 9.2024
|
|
|
|
k = 0.5000-0.2887-0.6135 ( 1276 PWs) bands (ev):
|
|
|
|
-5.1153 -4.7343 -4.3252 -4.2164 -4.0764 -3.8885 -3.7018 -3.6339
|
|
-3.6155 -3.5434 -1.5820 -0.5792 4.2826 5.5101 6.6453 8.2721
|
|
8.8451 10.2551
|
|
|
|
highest occupied level (ev): 11.3819
|
|
|
|
Writing output data file ./_ph0/gan.q_4/gan.save/
|
|
|
|
---
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 5.9612 a.u.
|
|
unit-cell volume = 299.0148 (a.u.)^3
|
|
number of atoms/cell = 4
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 40.0000 Ry
|
|
charge density cut-off = 160.0000 Ry
|
|
convergence threshold = 1.0E-14
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 5.96120 celldm(2)= 0.00000 celldm(3)= 1.62990
|
|
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 1.6299 )
|
|
|
|
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 0.6135 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 Ga 69.7230 tau( 1) = ( 0.50000 0.28868 0.00000 )
|
|
2 N 14.0070 tau( 2) = ( 0.50000 0.28868 0.61359 )
|
|
3 Ga 69.7230 tau( 3) = ( -0.00000 0.57735 0.81495 )
|
|
4 N 14.0070 tau( 4) = ( -0.00000 0.57735 1.42854 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 -0.5773503 -0.3067673 )
|
|
|
|
5 Sym.Ops. (with q -> -q+G )
|
|
|
|
|
|
G cutoff = 144.0216 ( 10179 G-vectors) FFT grid: ( 25, 25, 40)
|
|
number of k points= 12
|
|
|
|
PseudoPot. # 1 for Ga read from file:
|
|
./Ga-LDA.upf
|
|
MD5 check sum: 876592653117dae7654c8939816812b6
|
|
Pseudo is Norm-conserving + core correction, Zval = 13.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1858 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
PseudoPot. # 2 for N read from file:
|
|
./N-LDA.upf
|
|
MD5 check sum: 866fc8d98626a2fc4e4cda8444e99222
|
|
Pseudo is Norm-conserving + core correction, Zval = 5.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1058 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 2 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 2 2 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 3 2 modes -A_2 D_2 S_2 To be done
|
|
|
|
Representation 4 2 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 5 2 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 6 2 modes -A_2 D_2 S_2 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 1.5000
|
|
PHONON : 4m 8.53s CPU 4m10.72s WALL
|
|
|
|
|
|
|
|
Representation # 1 modes # 1 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 252.2 secs av.it.: 8.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.672E-06
|
|
|
|
iter # 2 total cpu time : 254.4 secs av.it.: 14.5
|
|
thresh= 1.916E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.921E-06
|
|
|
|
iter # 3 total cpu time : 256.6 secs av.it.: 13.8
|
|
thresh= 1.386E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.408E-07
|
|
|
|
iter # 4 total cpu time : 258.8 secs av.it.: 13.5
|
|
thresh= 3.752E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.070E-08
|
|
|
|
iter # 5 total cpu time : 260.9 secs av.it.: 12.9
|
|
thresh= 1.439E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.004E-10
|
|
|
|
iter # 6 total cpu time : 263.2 secs av.it.: 14.5
|
|
thresh= 1.416E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.190E-11
|
|
|
|
iter # 7 total cpu time : 265.5 secs av.it.: 14.5
|
|
thresh= 3.449E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.127E-12
|
|
|
|
iter # 8 total cpu time : 267.8 secs av.it.: 14.5
|
|
thresh= 1.062E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.046E-14
|
|
|
|
iter # 9 total cpu time : 270.1 secs av.it.: 14.3
|
|
thresh= 2.654E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.556E-14
|
|
|
|
iter # 10 total cpu time : 272.3 secs av.it.: 13.8
|
|
thresh= 1.247E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.837E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 3 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 273.8 secs av.it.: 8.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.809E-05
|
|
|
|
iter # 2 total cpu time : 276.0 secs av.it.: 13.8
|
|
thresh= 4.253E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.471E-05
|
|
|
|
iter # 3 total cpu time : 278.1 secs av.it.: 13.2
|
|
thresh= 3.836E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.022E-08
|
|
|
|
iter # 4 total cpu time : 280.3 secs av.it.: 13.8
|
|
thresh= 2.832E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.492E-08
|
|
|
|
iter # 5 total cpu time : 282.4 secs av.it.: 13.3
|
|
thresh= 1.221E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.149E-10
|
|
|
|
iter # 6 total cpu time : 284.7 secs av.it.: 14.0
|
|
thresh= 2.480E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.048E-11
|
|
|
|
iter # 7 total cpu time : 286.9 secs av.it.: 14.2
|
|
thresh= 4.526E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.050E-13
|
|
|
|
iter # 8 total cpu time : 289.1 secs av.it.: 14.5
|
|
thresh= 7.778E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.178E-14
|
|
|
|
iter # 9 total cpu time : 291.5 secs av.it.: 14.8
|
|
thresh= 1.086E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.021E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 modes # 5 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 293.0 secs av.it.: 8.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.029E-06
|
|
|
|
iter # 2 total cpu time : 295.2 secs av.it.: 14.2
|
|
thresh= 1.424E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.299E-07
|
|
|
|
iter # 3 total cpu time : 297.5 secs av.it.: 14.0
|
|
thresh= 4.795E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.993E-09
|
|
|
|
iter # 4 total cpu time : 299.7 secs av.it.: 14.3
|
|
thresh= 6.319E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.593E-11
|
|
|
|
iter # 5 total cpu time : 301.9 secs av.it.: 13.7
|
|
thresh= 6.777E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.468E-13
|
|
|
|
iter # 6 total cpu time : 304.1 secs av.it.: 13.8
|
|
thresh= 9.202E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.685E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 modes # 7 8
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 305.9 secs av.it.: 10.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.834E-05
|
|
|
|
iter # 2 total cpu time : 308.2 secs av.it.: 14.8
|
|
thresh= 5.323E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.888E-05
|
|
|
|
iter # 3 total cpu time : 310.5 secs av.it.: 14.0
|
|
thresh= 4.346E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.279E-06
|
|
|
|
iter # 4 total cpu time : 312.6 secs av.it.: 13.1
|
|
thresh= 1.509E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.551E-08
|
|
|
|
iter # 5 total cpu time : 314.7 secs av.it.: 13.8
|
|
thresh= 2.133E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.367E-09
|
|
|
|
iter # 6 total cpu time : 317.0 secs av.it.: 13.8
|
|
thresh= 4.865E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.065E-11
|
|
|
|
iter # 7 total cpu time : 319.2 secs av.it.: 14.3
|
|
thresh= 7.788E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.794E-12
|
|
|
|
iter # 8 total cpu time : 321.5 secs av.it.: 14.2
|
|
thresh= 2.965E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.609E-13
|
|
|
|
iter # 9 total cpu time : 323.8 secs av.it.: 14.7
|
|
thresh= 7.489E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.187E-14
|
|
|
|
iter # 10 total cpu time : 326.0 secs av.it.: 14.2
|
|
thresh= 1.479E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.160E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 modes # 9 10
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 327.9 secs av.it.: 10.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.242E-04
|
|
|
|
iter # 2 total cpu time : 330.3 secs av.it.: 14.8
|
|
thresh= 1.114E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.716E-04
|
|
|
|
iter # 3 total cpu time : 332.4 secs av.it.: 13.6
|
|
thresh= 1.310E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.458E-06
|
|
|
|
iter # 4 total cpu time : 334.6 secs av.it.: 13.2
|
|
thresh= 2.111E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.679E-08
|
|
|
|
iter # 5 total cpu time : 336.7 secs av.it.: 13.8
|
|
thresh= 2.771E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.009E-09
|
|
|
|
iter # 6 total cpu time : 338.9 secs av.it.: 14.2
|
|
thresh= 4.483E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.745E-11
|
|
|
|
iter # 7 total cpu time : 341.2 secs av.it.: 13.8
|
|
thresh= 8.801E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.092E-12
|
|
|
|
iter # 8 total cpu time : 343.5 secs av.it.: 14.8
|
|
thresh= 2.023E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.251E-12
|
|
|
|
iter # 9 total cpu time : 345.8 secs av.it.: 14.5
|
|
thresh= 1.118E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.279E-13
|
|
|
|
iter # 10 total cpu time : 348.0 secs av.it.: 13.5
|
|
thresh= 4.774E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.097E-14
|
|
|
|
iter # 11 total cpu time : 350.1 secs av.it.: 13.5
|
|
thresh= 1.047E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.480E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 modes # 11 12
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 351.9 secs av.it.: 9.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.961E-05
|
|
|
|
iter # 2 total cpu time : 354.2 secs av.it.: 14.3
|
|
thresh= 4.429E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.671E-06
|
|
|
|
iter # 3 total cpu time : 356.4 secs av.it.: 14.2
|
|
thresh= 2.161E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.864E-09
|
|
|
|
iter # 4 total cpu time : 358.6 secs av.it.: 14.1
|
|
thresh= 8.285E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.298E-11
|
|
|
|
iter # 5 total cpu time : 360.9 secs av.it.: 14.0
|
|
thresh= 9.110E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.736E-12
|
|
|
|
iter # 6 total cpu time : 363.1 secs av.it.: 14.0
|
|
thresh= 2.781E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.166E-14
|
|
|
|
iter # 7 total cpu time : 365.3 secs av.it.: 13.5
|
|
thresh= 1.080E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.315E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 3
|
|
List of q in the star:
|
|
1 0.000000000 -0.577350269 -0.306767286
|
|
2 0.500000000 0.288675135 -0.306767286
|
|
3 -0.500000000 0.288675135 -0.306767286
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 -0.577350269 -0.306767286 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 5.832462 [THz] = 194.549984 [cm-1]
|
|
freq ( 2) = 5.832462 [THz] = 194.549984 [cm-1]
|
|
freq ( 3) = 7.194083 [THz] = 239.968784 [cm-1]
|
|
freq ( 4) = 7.194083 [THz] = 239.968784 [cm-1]
|
|
freq ( 5) = 13.683819 [THz] = 456.443075 [cm-1]
|
|
freq ( 6) = 13.683819 [THz] = 456.443075 [cm-1]
|
|
freq ( 7) = 17.268990 [THz] = 576.031511 [cm-1]
|
|
freq ( 8) = 17.268990 [THz] = 576.031511 [cm-1]
|
|
freq ( 9) = 17.586072 [THz] = 586.608223 [cm-1]
|
|
freq ( 10) = 17.586072 [THz] = 586.608223 [cm-1]
|
|
freq ( 11) = 19.983829 [THz] = 666.588781 [cm-1]
|
|
freq ( 12) = 19.983829 [THz] = 666.588781 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
freq ( 1 - 1) = 194.5 [cm-1] --> A_1 D_1 S_1
|
|
freq ( 2 - 2) = 194.5 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 3 - 3) = 240.0 [cm-1] --> A_2 D_2 S_2
|
|
freq ( 4 - 4) = 240.0 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 5 - 5) = 456.4 [cm-1] --> A_1 D_1 S_1
|
|
freq ( 6 - 6) = 456.4 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 7 - 7) = 576.0 [cm-1] --> A_2 D_2 S_2
|
|
freq ( 8 - 8) = 576.0 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 9 - 9) = 586.6 [cm-1] --> A_1 D_1 S_1
|
|
freq ( 10 - 10) = 586.6 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 11 - 11) = 666.6 [cm-1] --> A_1 D_1 S_1
|
|
freq ( 12 - 12) = 666.6 [cm-1] --> B_1 D_3 S_3
|
|
|
|
init_run : 0.45s CPU 0.46s WALL ( 3 calls)
|
|
electrons : 4.27s CPU 4.29s WALL ( 3 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 3 calls)
|
|
potinit : 0.01s CPU 0.01s WALL ( 3 calls)
|
|
hinit0 : 0.44s CPU 0.44s WALL ( 3 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 4.27s CPU 4.29s WALL ( 3 calls)
|
|
v_of_rho : 0.01s CPU 0.01s WALL ( 4 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.70s CPU 0.76s WALL ( 1638 calls)
|
|
cegterg : 3.72s CPU 3.73s WALL ( 32 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 282.98s CPU 284.70s WALL ( 35460 calls)
|
|
g_psi : 0.02s CPU 0.02s WALL ( 396 calls)
|
|
cdiaghg : 0.26s CPU 0.26s WALL ( 428 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 9.92s CPU 9.98s WALL ( 35460 calls)
|
|
vloc_psi : 263.35s CPU 264.96s WALL ( 35460 calls)
|
|
add_vuspsi : 8.97s CPU 9.03s WALL ( 35460 calls)
|
|
|
|
General routines
|
|
calbec : 19.11s CPU 19.23s WALL ( 71632 calls)
|
|
fft : 0.86s CPU 0.87s WALL ( 2364 calls)
|
|
ffts : 0.23s CPU 0.24s WALL ( 648 calls)
|
|
fftw : 280.26s CPU 282.52s WALL ( 1168834 calls)
|
|
davcio : 0.81s CPU 0.92s WALL ( 11394 calls)
|
|
|
|
Parallel routines
|
|
|
|
PHONON : 6m 2.21s CPU 6m 5.31s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.03s CPU 0.03s WALL ( 4 calls)
|
|
phq_init : 5.81s CPU 5.81s WALL ( 4 calls)
|
|
|
|
phq_init : 5.81s CPU 5.81s WALL ( 4 calls)
|
|
set_drhoc : 4.20s CPU 4.20s WALL ( 12 calls)
|
|
init_vloc : 0.07s CPU 0.07s WALL ( 4 calls)
|
|
init_us_1 : 0.10s CPU 0.10s WALL ( 4 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 3.03s CPU 3.03s WALL ( 4 calls)
|
|
phqscf : 331.33s CPU 334.15s WALL ( 4 calls)
|
|
dynmatrix : 0.01s CPU 0.01s WALL ( 4 calls)
|
|
|
|
phqscf : 331.33s CPU 334.15s WALL ( 4 calls)
|
|
solve_linter : 330.60s CPU 333.39s WALL ( 30 calls)
|
|
drhodv : 0.66s CPU 0.67s WALL ( 30 calls)
|
|
|
|
dynmat0 : 3.03s CPU 3.03s WALL ( 4 calls)
|
|
dynmat_us : 0.15s CPU 0.15s WALL ( 4 calls)
|
|
d2ionq : 0.05s CPU 0.05s WALL ( 4 calls)
|
|
dynmatcc : 2.83s CPU 2.83s WALL ( 4 calls)
|
|
|
|
dynmat_us : 0.15s CPU 0.15s WALL ( 4 calls)
|
|
|
|
phqscf : 331.33s CPU 334.15s WALL ( 4 calls)
|
|
solve_linter : 330.60s CPU 333.39s WALL ( 30 calls)
|
|
|
|
solve_linter : 330.60s CPU 333.39s WALL ( 30 calls)
|
|
dvqpsi_us : 3.29s CPU 3.32s WALL ( 288 calls)
|
|
ortho : 0.62s CPU 0.63s WALL ( 2088 calls)
|
|
cgsolve : 304.60s CPU 306.47s WALL ( 2088 calls)
|
|
incdrhoscf : 19.68s CPU 19.99s WALL ( 2076 calls)
|
|
vpsifft : 16.34s CPU 16.78s WALL ( 1740 calls)
|
|
dv_of_drho : 0.54s CPU 0.54s WALL ( 411 calls)
|
|
mix_pot : 0.35s CPU 0.46s WALL ( 262 calls)
|
|
psymdvscf : 2.07s CPU 2.08s WALL ( 254 calls)
|
|
|
|
dvqpsi_us : 3.29s CPU 3.32s WALL ( 288 calls)
|
|
dvqpsi_us_on : 0.38s CPU 0.39s WALL ( 288 calls)
|
|
|
|
cgsolve : 304.60s CPU 306.47s WALL ( 2088 calls)
|
|
ch_psi : 299.43s CPU 301.26s WALL ( 35000 calls)
|
|
|
|
ch_psi : 299.43s CPU 301.26s WALL ( 35000 calls)
|
|
h_psi : 282.98s CPU 284.70s WALL ( 35460 calls)
|
|
last : 18.69s CPU 18.81s WALL ( 35000 calls)
|
|
|
|
h_psi : 282.98s CPU 284.70s WALL ( 35460 calls)
|
|
add_vuspsi : 8.97s CPU 9.03s WALL ( 35460 calls)
|
|
|
|
incdrhoscf : 19.68s CPU 19.99s WALL ( 2076 calls)
|
|
|
|
|
|
General routines
|
|
calbec : 19.11s CPU 19.23s WALL ( 71632 calls)
|
|
fft : 0.86s CPU 0.87s WALL ( 2364 calls)
|
|
ffts : 0.23s CPU 0.24s WALL ( 648 calls)
|
|
fftw : 280.26s CPU 282.52s WALL ( 1168834 calls)
|
|
davcio : 0.81s CPU 0.92s WALL ( 11394 calls)
|
|
write_rec : 0.22s CPU 0.32s WALL ( 292 calls)
|
|
|
|
|
|
PHONON : 6m 2.21s CPU 6m 5.31s WALL
|
|
|
|
|
|
This run was terminated on: 11:23:12 25Sep2019
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|