Program PHONON v.6.1 (svn rev. 13369) starts on 20Sep2018 at 12:35:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 12 processors R & G space division: proc/nbgrp/npool/nimage = 12 Title line not specified: using 'default'. Reading data from directory: ./tmp/ZrB2.save Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA-PW ( 1 4 0 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file Zr.pz-mt_fhi.UPF: wavefunction(s) 4f renormalized file B.pz-mt_fhi.UPF: wavefunction(s) 4f renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 495 199 54 97607 24710 3524 Max 496 201 55 97618 24715 3539 Sum 5947 2395 649 1171369 296569 42325 Dynamical matrices for ( 3, 3, 3) uniform grid of q-points ( 6q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 0.000000000 0.000000000 0.105900000 3 0.000000000 0.384900179 0.000000000 4 0.000000000 0.384900179 0.105900000 5 0.333333333 0.577350269 0.000000000 6 0.333333333 0.577350269 0.105900000 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 4 lattice parameter (alat) = 12.0073 a.u. unit-cell volume = 4719.0182 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 kinetic-energy cut-off = 60.0000 Ry charge density cut-off = 600.0000 Ry convergence threshold = 1.0E-16 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA-PW ( 1 4 0 0 0 0) celldm(1)= 12.00732 celldm(2)= 0.00000 celldm(3)= 3.14762 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 3.1476 ) 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 0.3177 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Zr 91.2200 tau( 1) = ( 0.00000 0.00000 0.20741 ) 2 Zr 91.2200 tau( 2) = ( -0.25000 0.43301 0.20741 ) 3 Zr 91.2200 tau( 3) = ( 0.50000 0.00000 0.20741 ) 4 Zr 91.2200 tau( 4) = ( 0.25000 0.43301 0.20741 ) 5 B 10.8110 tau( 5) = ( 0.25000 0.14434 0.00000 ) 6 B 10.8110 tau( 6) = ( 0.00000 0.57735 0.00000 ) 7 B 10.8110 tau( 7) = ( 0.75000 0.14434 0.00000 ) 8 B 10.8110 tau( 8) = ( 0.50000 0.57735 0.00000 ) 9 B 10.8110 tau( 9) = ( -0.00000 0.28868 0.00000 ) 10 B 10.8110 tau( 10) = ( -0.25000 0.72169 0.00000 ) 11 B 10.8110 tau( 11) = ( 0.50000 0.28868 0.00000 ) 12 B 10.8110 tau( 12) = ( 0.25000 0.72169 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 13 Sym.Ops. (with q -> -q+G ) G cutoff = 2191.2083 ( 97618 G-vectors) FFT grid: ( 96, 96,300) G cutoff = 876.4833 ( 24714 G-vectors) smooth grid: ( 60, 60,192) number of k points= 127 Methfessel-Paxton smearing, width (Ry)= 0.0100 PseudoPot. # 1 for Zr read from file: /home/IITJHOME/faculty/phy/ambesh/Anurag/Anurag_QE/upf_files/Zr.pz-mt_fhi.UPF MD5 check sum: 371c1321dbbf5a42c50ab4fcbd6cfcaa Pseudo is Norm-conserving, Zval = 4.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.1 Using radial grid of 539 points, 3 beta functions with: l(1) = 0 l(2) = 2 l(3) = 3 PseudoPot. # 2 for B read from file: /home/IITJHOME/faculty/phy/ambesh/Anurag/Anurag_QE/upf_files/B.pz-mt_fhi.UPF MD5 check sum: 9b6fbebf395216390a42f481e8170a17 Pseudo is Norm-conserving + core correction, Zval = 3.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.1 Using radial grid of 453 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 3 Mode symmetry, C_6v (6mm) point group: Atomic displacements: There are 24 irreducible representations Representation 1 1 modes -A_1 To be done Representation 2 1 modes -A_1 To be done Representation 3 1 modes -A_1 To be done Representation 4 1 modes -A_1 To be done Representation 5 1 modes -A_1 To be done Representation 6 1 modes -A_2 To be done Representation 7 1 modes -B_1 To be done Representation 8 1 modes -B_1 To be done Representation 9 1 modes -B_1 To be done Representation 10 1 modes -B_1 To be done Representation 11 1 modes -B_2 To be done Representation 12 1 modes -B_2 To be done Representation 13 2 modes -E_1 To be done Representation 14 2 modes -E_1 To be done Representation 15 2 modes -E_1 To be done Representation 16 2 modes -E_1 To be done Representation 17 2 modes -E_1 To be done Representation 18 2 modes -E_1 To be done Representation 19 2 modes -E_1 To be done Representation 20 2 modes -E_2 To be done Representation 21 2 modes -E_2 To be done Representation 22 2 modes -E_2 To be done Representation 23 2 modes -E_2 To be done Representation 24 2 modes -E_2 To be done Alpha used in Ewald sum = 2.8000 PHONON : 1m 6.85s CPU 1m36.89s WALL Representation # 1 mode # 1 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -1.1981E-01 0.0000E+00 iter # 1 total cpu time : 417.4 secs av.it.: 7.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.296E-07 Pert. # 1: Fermi energy shift (Ry) = 6.3675E-01 0.0000E+00 iter # 2 total cpu time : 992.5 secs av.it.: 19.2 thresh= 7.935E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.102E-05 Pert. # 1: Fermi energy shift (Ry) = 9.9609E-02 0.0000E+00 iter # 3 total cpu time : 1425.1 secs av.it.: 14.3 thresh= 7.143E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.840E-09 Pert. # 1: Fermi energy shift (Ry) = -3.5007E-02 0.0000E+00 iter # 4 total cpu time : 2039.2 secs av.it.: 20.8 thresh= 8.854E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.298E-09 Pert. # 1: Fermi energy shift (Ry) = -1.1096E-02 0.0000E+00 iter # 5 total cpu time : 2622.8 secs av.it.: 19.9 thresh= 8.543E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.979E-10 Pert. # 1: Fermi energy shift (Ry) = 9.6871E-03 0.0000E+00 iter # 6 total cpu time : 3204.8 secs av.it.: 19.7 thresh= 2.996E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.830E-11 Pert. # 1: Fermi energy shift (Ry) = 9.7601E-03 0.0000E+00 iter # 7 total cpu time : 3726.3 secs av.it.: 17.4 thresh= 4.278E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.303E-13 Pert. # 1: Fermi energy shift (Ry) = 9.8716E-03 0.0000E+00 iter # 8 total cpu time : 4255.9 secs av.it.: 17.7 thresh= 5.747E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.923E-15 Pert. # 1: Fermi energy shift (Ry) = 9.8757E-03 0.0000E+00 iter # 9 total cpu time : 4820.5 secs av.it.: 19.2 thresh= 4.386E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.832E-17 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 9.2388E-02 7.7548E-26 iter # 1 total cpu time : 5162.5 secs av.it.: 7.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.911E-07 Pert. # 1: Fermi energy shift (Ry) = 2.7028E-01 2.8951E-24 iter # 2 total cpu time : 5741.4 secs av.it.: 19.5 thresh= 8.313E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.664E-05 Pert. # 1: Fermi energy shift (Ry) = -2.0197E-01 -2.3264E-25 iter # 3 total cpu time : 6178.3 secs av.it.: 14.4 thresh= 7.526E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.768E-08 Pert. # 1: Fermi energy shift (Ry) = 3.4697E-02 3.1019E-25 iter # 4 total cpu time : 6772.0 secs av.it.: 20.3 thresh= 1.330E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.049E-08 Pert. # 1: Fermi energy shift (Ry) = 1.7688E-02 -8.0779E-27 iter # 5 total cpu time : 7355.0 secs av.it.: 19.8 thresh= 1.024E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.307E-09 Pert. # 1: Fermi energy shift (Ry) = -8.2116E-03 1.2925E-25 iter # 6 total cpu time : 7941.0 secs av.it.: 19.9 thresh= 4.803E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.911E-10 Pert. # 1: Fermi energy shift (Ry) = -7.1673E-03 1.1632E-25 iter # 7 total cpu time : 8452.1 secs av.it.: 17.0 thresh= 1.383E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.693E-11 Pert. # 1: Fermi energy shift (Ry) = -6.9042E-03 1.2925E-25 iter # 8 total cpu time : 8939.0 secs av.it.: 16.1 thresh= 7.545E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.024E-13 Pert. # 1: Fermi energy shift (Ry) = -6.9794E-03 1.2925E-25 iter # 9 total cpu time : 9427.3 secs av.it.: 16.3 thresh= 5.499E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.289E-14 Pert. # 1: Fermi energy shift (Ry) = -7.0009E-03 1.2925E-25 iter # 10 total cpu time : 9917.2 secs av.it.: 16.2 thresh= 1.136E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.637E-16 Pert. # 1: Fermi energy shift (Ry) = -6.9966E-03 1.2925E-25 iter # 11 total cpu time : 10478.0 secs av.it.: 19.1 thresh= 1.279E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.180E-17 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 1.4345E-01 -1.0340E-25 iter # 1 total cpu time : 10848.1 secs av.it.: 8.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.669E-06 Pert. # 1: Fermi energy shift (Ry) = 4.2097E-01 -8.2718E-25 iter # 2 total cpu time : 11437.0 secs av.it.: 19.4 thresh= 1.292E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.369E-04 Pert. # 1: Fermi energy shift (Ry) = -3.1352E-01 1.0340E-25 iter # 3 total cpu time : 11874.8 secs av.it.: 14.3 thresh= 1.170E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.609E-08 Pert. # 1: Fermi energy shift (Ry) = 4.0215E-02 -1.0340E-25 iter # 4 total cpu time : 12478.0 secs av.it.: 20.4 thresh= 2.147E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.336E-08 Pert. # 1: Fermi energy shift (Ry) = 2.9986E-02 -5.1699E-26 iter # 5 total cpu time : 13067.6 secs av.it.: 19.8 thresh= 1.528E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.456E-09 Pert. # 1: Fermi energy shift (Ry) = -1.2142E-02 -1.0340E-25 iter # 6 total cpu time : 13654.1 secs av.it.: 19.8 thresh= 7.386E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.433E-10 Pert. # 1: Fermi energy shift (Ry) = -1.1172E-02 -1.0340E-25 iter # 7 total cpu time : 14160.4 secs av.it.: 16.9 thresh= 1.853E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.052E-10 Pert. # 1: Fermi energy shift (Ry) = -1.0734E-02 -1.0340E-25 iter # 8 total cpu time : 14646.6 secs av.it.: 16.0 thresh= 1.026E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.045E-13 Pert. # 1: Fermi energy shift (Ry) = -1.0843E-02 -1.0340E-25 iter # 9 total cpu time : 15139.6 secs av.it.: 16.2 thresh= 8.393E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.173E-14 Pert. # 1: Fermi energy shift (Ry) = -1.0879E-02 -1.0340E-25 iter # 10 total cpu time : 15636.7 secs av.it.: 16.5 thresh= 1.781E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.598E-16 Pert. # 1: Fermi energy shift (Ry) = -1.0870E-02 -1.0340E-25 iter # 11 total cpu time : 16209.6 secs av.it.: 19.5 thresh= 2.569E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.352E-16 Pert. # 1: Fermi energy shift (Ry) = -1.0871E-02 -1.0340E-25 iter # 12 total cpu time : 16771.1 secs av.it.: 19.0 thresh= 1.163E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.668E-17 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -2.0563E-01 0.0000E+00 iter # 1 total cpu time : 17131.9 secs av.it.: 8.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.886E-06 Pert. # 1: Fermi energy shift (Ry) = 1.1034E+00 0.0000E+00 iter # 2 total cpu time : 17689.6 secs av.it.: 18.5 thresh= 1.373E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.532E-04 Pert. # 1: Fermi energy shift (Ry) = 1.7307E-01 0.0000E+00 iter # 3 total cpu time : 18119.8 secs av.it.: 14.2 thresh= 1.238E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.532E-08 Pert. # 1: Fermi energy shift (Ry) = -9.1053E-02 0.0000E+00 iter # 4 total cpu time : 18709.1 secs av.it.: 20.1 thresh= 1.238E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.821E-08 Pert. # 1: Fermi energy shift (Ry) = 6.5072E-03 0.0000E+00 iter # 5 total cpu time : 19279.7 secs av.it.: 19.2 thresh= 1.349E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.608E-10 Pert. # 1: Fermi energy shift (Ry) = 1.6367E-02 0.0000E+00 iter # 6 total cpu time : 19861.8 secs av.it.: 19.7 thresh= 2.934E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.709E-11 Pert. # 1: Fermi energy shift (Ry) = 1.7019E-02 0.0000E+00 iter # 7 total cpu time : 20362.3 secs av.it.: 16.6 thresh= 6.862E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.964E-12 Pert. # 1: Fermi energy shift (Ry) = 1.7074E-02 0.0000E+00 iter # 8 total cpu time : 20859.2 secs av.it.: 16.4 thresh= 1.401E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.478E-15 Pert. # 1: Fermi energy shift (Ry) = 1.7117E-02 0.0000E+00 iter # 9 total cpu time : 21413.2 secs av.it.: 18.6 thresh= 4.978E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.485E-17 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -7.0798E-02 -8.2718E-25 iter # 1 total cpu time : 21788.2 secs av.it.: 8.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.388E-07 Pert. # 1: Fermi energy shift (Ry) = -2.0707E-01 2.8951E-24 iter # 2 total cpu time : 22410.2 secs av.it.: 20.9 thresh= 6.624E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.332E-05 Pert. # 1: Fermi energy shift (Ry) = 1.6106E-01 5.1699E-25 iter # 3 total cpu time : 22876.4 secs av.it.: 15.2 thresh= 5.772E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.111E-07 Pert. # 1: Fermi energy shift (Ry) = 3.9441E-02 -2.5849E-25 iter # 4 total cpu time : 23469.7 secs av.it.: 19.9 thresh= 3.332E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.337E-09 Pert. # 1: Fermi energy shift (Ry) = -2.8817E-02 -1.0340E-25 iter # 5 total cpu time : 24074.8 secs av.it.: 20.4 thresh= 6.585E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.008E-09 Pert. # 1: Fermi energy shift (Ry) = 6.3463E-03 -1.0340E-25 iter # 6 total cpu time : 24657.0 secs av.it.: 19.5 thresh= 4.481E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.184E-10 Pert. # 1: Fermi energy shift (Ry) = 5.3650E-03 -1.0340E-25 iter # 7 total cpu time : 25183.9 secs av.it.: 17.6 thresh= 1.088E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.993E-11 Pert. # 1: Fermi energy shift (Ry) = 5.3268E-03 -1.0340E-25 iter # 8 total cpu time : 25692.5 secs av.it.: 17.0 thresh= 5.471E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.048E-13 Pert. # 1: Fermi energy shift (Ry) = 5.3391E-03 -1.0340E-25 iter # 9 total cpu time : 26210.6 secs av.it.: 17.3 thresh= 4.525E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.203E-15 Pert. # 1: Fermi energy shift (Ry) = 5.3672E-03 -1.0340E-25 iter # 10 total cpu time : 26745.0 secs av.it.: 17.6 thresh= 7.876E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.712E-15 Pert. # 1: Fermi energy shift (Ry) = 5.3668E-03 -1.0340E-25 iter # 11 total cpu time : 27314.5 secs av.it.: 19.2 thresh= 4.137E-09 alpha_mix = 0.700 |ddv_scf|^2 = 8.423E-16 Pert. # 1: Fermi energy shift (Ry) = 5.3557E-03 -1.0340E-25 iter # 12 total cpu time : 27878.1 secs av.it.: 18.9 thresh= 2.902E-09 alpha_mix = 0.700 |ddv_scf|^2 = 8.088E-17 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -2.7573E-25 -7.6530E-42 iter # 1 total cpu time : 28172.9 secs av.it.: 5.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.161E-09 Pert. # 1: Fermi energy shift (Ry) = -2.5849E-26 -1.9132E-42 iter # 2 total cpu time : 28683.6 secs av.it.: 17.0 thresh= 3.408E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.039E-10 Pert. # 1: Fermi energy shift (Ry) = -8.6165E-27 -5.7397E-42 iter # 3 total cpu time : 29183.5 secs av.it.: 16.9 thresh= 1.019E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.490E-15 Pert. # 1: Fermi energy shift (Ry) = -1.7233E-26 -3.8265E-42 iter # 4 total cpu time : 29811.4 secs av.it.: 21.6 thresh= 9.742E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.913E-17 End of self-consistent calculation Convergence has been achieved Representation # 7 mode # 7 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 2.7573E-25 0.0000E+00 iter # 1 total cpu time : 30161.0 secs av.it.: 7.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.800E-08 Pert. # 1: Fermi energy shift (Ry) = 3.4466E-26 2.4489E-40 iter # 2 total cpu time : 30790.4 secs av.it.: 21.4 thresh= 1.341E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.503E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 2.4489E-40 iter # 3 total cpu time : 31369.7 secs av.it.: 19.6 thresh= 2.346E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.975E-10 Pert. # 1: Fermi energy shift (Ry) = -3.4466E-26 -3.0612E-41 iter # 4 total cpu time : 31964.0 secs av.it.: 20.4 thresh= 1.405E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.585E-13 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 3.0612E-41 iter # 5 total cpu time : 32566.6 secs av.it.: 20.6 thresh= 8.115E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.088E-14 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 6 total cpu time : 33151.1 secs av.it.: 20.0 thresh= 2.022E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.680E-16 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 7 total cpu time : 33731.0 secs av.it.: 19.8 thresh= 2.946E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.626E-17 End of self-consistent calculation Convergence has been achieved Representation # 8 mode # 8 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -5.5145E-24 2.5077E-37 iter # 1 total cpu time : 34083.9 secs av.it.: 7.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.220E-08 Pert. # 1: Fermi energy shift (Ry) = -1.1029E-24 -6.1224E-40 iter # 2 total cpu time : 34708.9 secs av.it.: 21.4 thresh= 1.105E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.724E-08 Pert. # 1: Fermi energy shift (Ry) = -1.3786E-25 -6.1224E-40 iter # 3 total cpu time : 35282.4 secs av.it.: 19.6 thresh= 1.930E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.248E-10 Pert. # 1: Fermi energy shift (Ry) = -2.1541E-26 1.5306E-41 iter # 4 total cpu time : 35873.2 secs av.it.: 20.3 thresh= 1.117E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.250E-11 Pert. # 1: Fermi energy shift (Ry) = -8.6165E-26 1.5306E-40 iter # 5 total cpu time : 36464.2 secs av.it.: 20.1 thresh= 7.246E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.270E-14 Pert. # 1: Fermi energy shift (Ry) = -8.6165E-26 1.2245E-40 iter # 6 total cpu time : 37071.0 secs av.it.: 20.8 thresh= 1.127E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.468E-16 Pert. # 1: Fermi energy shift (Ry) = -1.2063E-25 1.2245E-40 iter # 7 total cpu time : 37671.4 secs av.it.: 20.7 thresh= 2.543E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.871E-17 End of self-consistent calculation Convergence has been achieved Representation # 9 mode # 9 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -2.7573E-25 -2.5077E-37 iter # 1 total cpu time : 37990.3 secs av.it.: 6.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.255E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 38606.7 secs av.it.: 20.8 thresh= 6.523E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.522E-09 Pert. # 1: Fermi energy shift (Ry) = -6.8932E-26 -1.9592E-39 iter # 3 total cpu time : 39201.7 secs av.it.: 20.3 thresh= 5.022E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.713E-10 Pert. # 1: Fermi energy shift (Ry) = 1.3786E-25 0.0000E+00 iter # 4 total cpu time : 39794.9 secs av.it.: 20.4 thresh= 2.390E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.980E-10 Pert. # 1: Fermi energy shift (Ry) = 3.4466E-26 0.0000E+00 iter # 5 total cpu time : 40384.6 secs av.it.: 20.1 thresh= 1.407E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.201E-12 Pert. # 1: Fermi energy shift (Ry) = 6.8932E-26 0.0000E+00 iter # 6 total cpu time : 40987.2 secs av.it.: 20.7 thresh= 1.096E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.078E-15 Pert. # 1: Fermi energy shift (Ry) = 6.8932E-26 0.0000E+00 iter # 7 total cpu time : 41585.8 secs av.it.: 20.7 thresh= 6.386E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.101E-15 Pert. # 1: Fermi energy shift (Ry) = -6.8932E-26 0.0000E+00 iter # 8 total cpu time : 42160.4 secs av.it.: 19.8 thresh= 3.318E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.152E-17 End of self-consistent calculation Convergence has been achieved Representation # 10 mode # 10 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 1.6544E-24 1.8808E-37 iter # 1 total cpu time : 42473.1 secs av.it.: 5.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.341E-09 Pert. # 1: Fermi energy shift (Ry) = 6.8932E-26 1.4694E-39 iter # 2 total cpu time : 43078.7 secs av.it.: 20.5 thresh= 5.780E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.246E-09 Pert. # 1: Fermi energy shift (Ry) = 2.0680E-25 1.4694E-39 iter # 3 total cpu time : 43674.9 secs av.it.: 20.5 thresh= 4.739E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.757E-10 Pert. # 1: Fermi energy shift (Ry) = 6.8932E-26 1.4694E-39 iter # 4 total cpu time : 44258.0 secs av.it.: 19.9 thresh= 2.785E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.063E-11 Pert. # 1: Fermi energy shift (Ry) = 6.8932E-26 1.4694E-39 iter # 5 total cpu time : 44854.4 secs av.it.: 20.4 thresh= 8.979E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.946E-13 Pert. # 1: Fermi energy shift (Ry) = 1.3786E-25 1.4694E-39 iter # 6 total cpu time : 45467.0 secs av.it.: 21.0 thresh= 7.033E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.482E-15 Pert. # 1: Fermi energy shift (Ry) = 1.3786E-25 1.4694E-39 iter # 7 total cpu time : 46050.0 secs av.it.: 19.9 thresh= 9.738E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.097E-15 Pert. # 1: Fermi energy shift (Ry) = 1.3786E-25 1.4694E-39 iter # 8 total cpu time : 46639.8 secs av.it.: 20.3 thresh= 3.312E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.206E-17 End of self-consistent calculation Convergence has been achieved Representation # 11 mode # 11 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 1.3786E-25 0.0000E+00 iter # 1 total cpu time : 46950.6 secs av.it.: 6.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.049E-09 Pert. # 1: Fermi energy shift (Ry) = 1.7233E-26 4.8979E-40 iter # 2 total cpu time : 47546.0 secs av.it.: 20.2 thresh= 4.527E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.570E-10 Pert. # 1: Fermi energy shift (Ry) = 1.0340E-25 1.4694E-39 iter # 3 total cpu time : 48137.5 secs av.it.: 20.2 thresh= 1.253E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.296E-11 Pert. # 1: Fermi energy shift (Ry) = 1.0340E-25 0.0000E+00 iter # 4 total cpu time : 48698.5 secs av.it.: 19.1 thresh= 3.600E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.047E-15 Pert. # 1: Fermi energy shift (Ry) = -3.4466E-26 0.0000E+00 iter # 5 total cpu time : 49299.1 secs av.it.: 20.5 thresh= 3.236E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.430E-17 End of self-consistent calculation Convergence has been achieved Representation # 12 mode # 12 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 5.5145E-25 1.5673E-38 iter # 1 total cpu time : 49618.9 secs av.it.: 6.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.423E-10 Pert. # 1: Fermi energy shift (Ry) = -5.5145E-25 -1.5306E-41 iter # 2 total cpu time : 50232.4 secs av.it.: 21.0 thresh= 1.193E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.151E-12 Pert. # 1: Fermi energy shift (Ry) = -5.5145E-25 -3.0612E-41 iter # 3 total cpu time : 50833.3 secs av.it.: 20.6 thresh= 2.855E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.880E-13 Pert. # 1: Fermi energy shift (Ry) = -5.5145E-25 -1.5306E-41 iter # 4 total cpu time : 51384.8 secs av.it.: 18.9 thresh= 4.336E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.870E-15 Pert. # 1: Fermi energy shift (Ry) = -5.5145E-25 -1.5306E-41 iter # 5 total cpu time : 51938.5 secs av.it.: 18.8 thresh= 5.357E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.570E-18 End of self-consistent calculation Convergence has been achieved Representation # 13 modes # 13 14 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 5.5145E-25 -2.0062E-36 Pert. # 2: Fermi energy shift (Ry) = 6.8932E-25 -1.0031E-36 iter # 1 total cpu time : 52517.1 secs av.it.: 6.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.938E-10 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 53834.1 secs av.it.: 22.5 thresh= 2.818E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.585E-09 Pert. # 1: Fermi energy shift (Ry) = 3.4466E-26 -1.5673E-38 Pert. # 2: Fermi energy shift (Ry) = 1.7233E-26 -7.8366E-39 iter # 3 total cpu time : 55035.1 secs av.it.: 20.7 thresh= 3.981E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.921E-11 Pert. # 1: Fermi energy shift (Ry) = 4.3082E-27 -1.5673E-38 Pert. # 2: Fermi energy shift (Ry) = -1.0771E-26 -1.5673E-38 iter # 4 total cpu time : 56263.2 secs av.it.: 21.2 thresh= 7.015E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.870E-12 Pert. # 1: Fermi energy shift (Ry) = -1.7233E-26 -1.5673E-38 Pert. # 2: Fermi energy shift (Ry) = 8.6165E-27 -7.8366E-39 iter # 5 total cpu time : 57510.2 secs av.it.: 21.5 thresh= 2.621E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.230E-13 Pert. # 1: Fermi energy shift (Ry) = 8.6165E-27 -1.5673E-38 Pert. # 2: Fermi energy shift (Ry) = -1.7233E-26 -7.8366E-39 iter # 6 total cpu time : 58798.6 secs av.it.: 22.3 thresh= 3.507E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.311E-16 Pert. # 1: Fermi energy shift (Ry) = 1.7233E-26 -1.5673E-38 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 -7.8366E-39 iter # 7 total cpu time : 60108.5 secs av.it.: 22.6 thresh= 1.820E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.805E-18 End of self-consistent calculation Convergence has been achieved Representation # 14 modes # 15 16 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 2.7573E-25 -1.0031E-36 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 -5.0154E-37 iter # 1 total cpu time : 60777.9 secs av.it.: 7.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.703E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 -3.9183E-39 Pert. # 2: Fermi energy shift (Ry) = 6.8932E-26 1.9592E-39 iter # 2 total cpu time : 62097.7 secs av.it.: 22.8 thresh= 4.127E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.159E-09 Pert. # 1: Fermi energy shift (Ry) = -6.8932E-26 -3.9183E-39 Pert. # 2: Fermi energy shift (Ry) = 3.4466E-26 5.8775E-39 iter # 3 total cpu time : 63290.8 secs av.it.: 20.6 thresh= 7.183E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.942E-11 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 -3.9183E-39 Pert. # 2: Fermi energy shift (Ry) = -6.8932E-26 5.8775E-39 iter # 4 total cpu time : 64546.5 secs av.it.: 21.7 thresh= 4.407E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.805E-13 Pert. # 1: Fermi energy shift (Ry) = -6.8932E-26 -3.9183E-39 Pert. # 2: Fermi energy shift (Ry) = 3.4466E-26 5.8775E-39 iter # 5 total cpu time : 65828.8 secs av.it.: 22.2 thresh= 5.296E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.061E-14 Pert. # 1: Fermi energy shift (Ry) = -1.3786E-25 -3.9183E-39 Pert. # 2: Fermi energy shift (Ry) = 6.8932E-26 5.8775E-39 iter # 6 total cpu time : 67088.0 secs av.it.: 21.7 thresh= 1.030E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.595E-16 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 -3.9183E-39 Pert. # 2: Fermi energy shift (Ry) = -3.4466E-26 5.8775E-39 iter # 7 total cpu time : 68358.8 secs av.it.: 21.9 thresh= 1.263E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.580E-18 End of self-consistent calculation Convergence has been achieved Representation # 15 modes # 17 18 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 1.9990E-24 -1.8808E-37 Pert. # 2: Fermi energy shift (Ry) = -5.8592E-25 1.2539E-37 iter # 1 total cpu time : 68985.5 secs av.it.: 6.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.381E-09 Pert. # 1: Fermi energy shift (Ry) = -6.8932E-26 -4.8979E-40 Pert. # 2: Fermi energy shift (Ry) = 2.0680E-25 7.3468E-40 iter # 2 total cpu time : 70287.0 secs av.it.: 22.2 thresh= 3.716E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.608E-09 Pert. # 1: Fermi energy shift (Ry) = 3.4466E-26 -7.3468E-40 Pert. # 2: Fermi energy shift (Ry) = 6.8932E-26 9.7958E-40 iter # 3 total cpu time : 71515.4 secs av.it.: 21.1 thresh= 4.010E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.602E-10 Pert. # 1: Fermi energy shift (Ry) = -6.8932E-26 -7.3468E-40 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 9.7958E-40 iter # 4 total cpu time : 72757.9 secs av.it.: 21.5 thresh= 1.266E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.111E-11 Pert. # 1: Fermi energy shift (Ry) = -3.4466E-26 -7.3468E-40 Pert. # 2: Fermi energy shift (Ry) = 3.4466E-26 9.7958E-40 iter # 5 total cpu time : 74000.4 secs av.it.: 21.4 thresh= 6.412E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.093E-13 Pert. # 1: Fermi energy shift (Ry) = -3.4466E-26 -7.3468E-40 Pert. # 2: Fermi energy shift (Ry) = 1.0340E-25 9.7958E-40 iter # 6 total cpu time : 75266.9 secs av.it.: 21.9 thresh= 5.561E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.738E-16 Pert. # 1: Fermi energy shift (Ry) = -6.8932E-26 -7.3468E-40 Pert. # 2: Fermi energy shift (Ry) = 6.8932E-26 9.7958E-40 iter # 7 total cpu time : 76548.2 secs av.it.: 22.1 thresh= 1.318E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.826E-18 End of self-consistent calculation Convergence has been achieved Representation # 16 modes # 19 20 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -2.7573E-25 -5.0154E-37 Pert. # 2: Fermi energy shift (Ry) = 2.7573E-25 0.0000E+00 iter # 1 total cpu time : 77196.4 secs av.it.: 7.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.269E-09 Pert. # 1: Fermi energy shift (Ry) = -2.7573E-25 1.9592E-39 Pert. # 2: Fermi energy shift (Ry) = 5.5145E-25 9.7958E-40 iter # 2 total cpu time : 78585.2 secs av.it.: 22.7 thresh= 3.562E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.807E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 -1.9592E-39 Pert. # 2: Fermi energy shift (Ry) = -4.1359E-25 1.9592E-39 iter # 3 total cpu time : 79787.3 secs av.it.: 20.6 thresh= 6.170E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.501E-11 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 -5.8775E-39 Pert. # 2: Fermi energy shift (Ry) = -1.3786E-25 5.8775E-39 iter # 4 total cpu time : 81054.7 secs av.it.: 21.7 thresh= 3.875E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.934E-13 Pert. # 1: Fermi energy shift (Ry) = -2.7573E-25 -5.8775E-39 Pert. # 2: Fermi energy shift (Ry) = 1.3786E-25 5.8775E-39 iter # 5 total cpu time : 82337.2 secs av.it.: 22.1 thresh= 6.272E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.165E-14 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 -5.8775E-39 Pert. # 2: Fermi energy shift (Ry) = 1.3786E-25 5.8775E-39 iter # 6 total cpu time : 83595.9 secs av.it.: 21.7 thresh= 1.079E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.410E-16 Pert. # 1: Fermi energy shift (Ry) = -2.7573E-25 -5.8775E-39 Pert. # 2: Fermi energy shift (Ry) = 2.7573E-25 5.8775E-39 iter # 7 total cpu time : 84868.6 secs av.it.: 21.8 thresh= 1.187E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.871E-18 End of self-consistent calculation Convergence has been achieved Representation # 17 modes # 21 22 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -1.5165E-24 -1.5046E-36 Pert. # 2: Fermi energy shift (Ry) = 1.0340E-25 1.0031E-36 iter # 1 total cpu time : 85506.6 secs av.it.: 6.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.433E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 -1.9592E-39 iter # 2 total cpu time : 86844.1 secs av.it.: 22.8 thresh= 3.786E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.618E-09 Pert. # 1: Fermi energy shift (Ry) = 3.4466E-26 -5.8775E-39 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 88049.2 secs av.it.: 20.7 thresh= 6.015E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.931E-11 Pert. # 1: Fermi energy shift (Ry) = 6.8932E-26 -7.8366E-39 Pert. # 2: Fermi energy shift (Ry) = -8.6165E-26 -1.9592E-39 iter # 4 total cpu time : 89299.4 secs av.it.: 21.4 thresh= 6.270E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.918E-12 Pert. # 1: Fermi energy shift (Ry) = 6.8932E-26 -5.8775E-39 Pert. # 2: Fermi energy shift (Ry) = -1.0340E-25 0.0000E+00 iter # 5 total cpu time : 90580.7 secs av.it.: 22.0 thresh= 1.979E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.688E-13 Pert. # 1: Fermi energy shift (Ry) = 6.8932E-26 -5.8775E-39 Pert. # 2: Fermi energy shift (Ry) = -1.5510E-25 0.0000E+00 iter # 6 total cpu time : 91848.6 secs av.it.: 21.7 thresh= 7.542E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.491E-16 Pert. # 1: Fermi energy shift (Ry) = 1.0340E-25 -5.8775E-39 Pert. # 2: Fermi energy shift (Ry) = -1.8956E-25 0.0000E+00 iter # 7 total cpu time : 93146.3 secs av.it.: 22.4 thresh= 1.578E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.078E-18 End of self-consistent calculation Convergence has been achieved Representation # 18 modes # 23 24 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -2.7573E-25 -1.2539E-37 Pert. # 2: Fermi energy shift (Ry) = 1.1029E-24 -3.7616E-37 iter # 1 total cpu time : 93812.1 secs av.it.: 6.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.528E-09 Pert. # 1: Fermi energy shift (Ry) = 4.3082E-26 -1.5918E-39 Pert. # 2: Fermi energy shift (Ry) = -3.4466E-26 0.0000E+00 iter # 2 total cpu time : 95150.9 secs av.it.: 22.7 thresh= 3.909E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.667E-09 Pert. # 1: Fermi energy shift (Ry) = -6.8932E-26 -1.4694E-39 Pert. # 2: Fermi energy shift (Ry) = -2.0680E-25 -6.1224E-41 iter # 3 total cpu time : 96372.7 secs av.it.: 20.8 thresh= 6.055E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.482E-11 Pert. # 1: Fermi energy shift (Ry) = -1.7233E-26 -1.4694E-39 Pert. # 2: Fermi energy shift (Ry) = -1.3786E-25 -6.1224E-41 iter # 4 total cpu time : 97625.6 secs av.it.: 21.5 thresh= 7.404E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.961E-12 Pert. # 1: Fermi energy shift (Ry) = 6.8932E-26 -1.4694E-39 Pert. # 2: Fermi energy shift (Ry) = -1.7233E-25 -6.1224E-41 iter # 5 total cpu time : 98893.8 secs av.it.: 21.8 thresh= 2.821E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.142E-13 Pert. # 1: Fermi energy shift (Ry) = 1.7233E-26 -1.4694E-39 Pert. # 2: Fermi energy shift (Ry) = -1.3786E-25 -6.1224E-41 iter # 6 total cpu time :100165.8 secs av.it.: 21.8 thresh= 8.451E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.429E-16 Pert. # 1: Fermi energy shift (Ry) = 6.8932E-26 -1.4694E-39 Pert. # 2: Fermi energy shift (Ry) = -2.0680E-25 -6.1224E-41 iter # 7 total cpu time :101456.3 secs av.it.: 21.9 thresh= 1.558E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.662E-18 End of self-consistent calculation Convergence has been achieved Representation # 19 modes # 25 26 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -6.8932E-26 -3.0093E-36 Pert. # 2: Fermi energy shift (Ry) = 2.0680E-25 -4.0124E-36 iter # 1 total cpu time :102110.8 secs av.it.: 7.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.567E-09 Pert. # 1: Fermi energy shift (Ry) = -6.8932E-26 7.8366E-39 Pert. # 2: Fermi energy shift (Ry) = -3.4466E-26 -5.8775E-39 iter # 2 total cpu time :103456.7 secs av.it.: 22.7 thresh= 3.959E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.763E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 -1.5673E-38 Pert. # 2: Fermi energy shift (Ry) = -5.5145E-25 -1.7632E-38 iter # 3 total cpu time :104649.9 secs av.it.: 20.6 thresh= 6.902E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.766E-11 Pert. # 1: Fermi energy shift (Ry) = 2.7573E-25 -1.5673E-38 Pert. # 2: Fermi energy shift (Ry) = 5.1699E-25 -1.7632E-38 iter # 4 total cpu time :105897.2 secs av.it.: 21.5 thresh= 4.202E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.729E-13 Pert. # 1: Fermi energy shift (Ry) = 2.0680E-25 -1.5673E-38 Pert. # 2: Fermi energy shift (Ry) = 6.8932E-26 -1.7632E-38 iter # 5 total cpu time :107173.3 secs av.it.: 21.9 thresh= 4.158E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.896E-15 Pert. # 1: Fermi energy shift (Ry) = -6.8932E-26 -1.5673E-38 Pert. # 2: Fermi energy shift (Ry) = 8.2718E-25 -1.7632E-38 iter # 6 total cpu time :108424.5 secs av.it.: 21.5 thresh= 8.304E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.395E-16 Pert. # 1: Fermi energy shift (Ry) = 6.8932E-26 -1.5673E-38 Pert. # 2: Fermi energy shift (Ry) = 6.2039E-25 -1.7632E-38 iter # 7 total cpu time :109702.9 secs av.it.: 22.0 thresh= 1.181E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.486E-18 End of self-consistent calculation Convergence has been achieved Representation # 20 modes # 27 28 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 9.5662E-43 Pert. # 2: Fermi energy shift (Ry) = -1.0842E-19 -4.3048E-42 iter # 1 total cpu time :110338.3 secs av.it.: 6.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.439E-10 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 3.8265E-42 Pert. # 2: Fermi energy shift (Ry) = 9.0350E-20 9.5662E-43 iter # 2 total cpu time :111696.4 secs av.it.: 23.0 thresh= 3.072E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.143E-09 Pert. # 1: Fermi energy shift (Ry) = -1.0842E-19 9.5662E-43 Pert. # 2: Fermi energy shift (Ry) = 2.1684E-19 3.1090E-42 iter # 3 total cpu time :112912.1 secs av.it.: 20.9 thresh= 5.606E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.312E-10 Pert. # 1: Fermi energy shift (Ry) = -7.2280E-20 1.9132E-42 Pert. # 2: Fermi energy shift (Ry) = 1.8070E-19 4.7831E-43 iter # 4 total cpu time :114202.0 secs av.it.: 21.8 thresh= 1.145E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.323E-11 Pert. # 1: Fermi energy shift (Ry) = -3.6140E-20 1.9132E-42 Pert. # 2: Fermi energy shift (Ry) = 1.4456E-19 4.7831E-43 iter # 5 total cpu time :115447.8 secs av.it.: 21.3 thresh= 6.575E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.432E-13 Pert. # 1: Fermi energy shift (Ry) = -7.2280E-20 1.9132E-42 Pert. # 2: Fermi energy shift (Ry) = 1.4456E-19 4.7831E-43 iter # 6 total cpu time :116723.6 secs av.it.: 22.0 thresh= 7.370E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.911E-15 Pert. # 1: Fermi energy shift (Ry) = -7.2280E-20 1.9132E-42 Pert. # 2: Fermi energy shift (Ry) = 1.0842E-19 4.7831E-43 iter # 7 total cpu time :118038.9 secs av.it.: 22.8 thresh= 5.395E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.431E-17 End of self-consistent calculation Convergence has been achieved Representation # 21 modes # 29 30 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 4.5175E-21 1.9132E-42 Pert. # 2: Fermi energy shift (Ry) = 7.9056E-21 -1.9132E-42 iter # 1 total cpu time :118659.8 secs av.it.: 6.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.091E-09 Pert. # 1: Fermi energy shift (Ry) = 4.5175E-21 1.9132E-42 Pert. # 2: Fermi energy shift (Ry) = 5.6469E-21 1.9132E-42 iter # 2 total cpu time :119967.6 secs av.it.: 22.1 thresh= 3.303E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.519E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 3.8265E-42 Pert. # 2: Fermi energy shift (Ry) = 2.2588E-21 3.8265E-42 iter # 3 total cpu time :121213.3 secs av.it.: 21.5 thresh= 3.897E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.168E-10 Pert. # 1: Fermi energy shift (Ry) = 4.5175E-21 1.3393E-41 Pert. # 2: Fermi energy shift (Ry) = 2.2588E-21 2.8699E-42 iter # 4 total cpu time :122538.8 secs av.it.: 21.6 thresh= 1.780E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.311E-10 Pert. # 1: Fermi energy shift (Ry) = 4.5175E-21 9.5662E-42 Pert. # 2: Fermi energy shift (Ry) = 3.3881E-21 8.6096E-42 iter # 5 total cpu time :123805.3 secs av.it.: 21.4 thresh= 1.145E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.874E-13 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 9.5662E-42 Pert. # 2: Fermi energy shift (Ry) = 1.4682E-20 8.6096E-42 iter # 6 total cpu time :125093.5 secs av.it.: 22.1 thresh= 9.420E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.113E-15 Pert. # 1: Fermi energy shift (Ry) = 2.2588E-21 9.5662E-42 Pert. # 2: Fermi energy shift (Ry) = 4.5175E-21 8.6096E-42 iter # 7 total cpu time :126388.9 secs av.it.: 22.1 thresh= 7.818E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.612E-17 End of self-consistent calculation Convergence has been achieved Representation # 22 modes # 31 32 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -2.4307E-22 8.0072E-42 Pert. # 2: Fermi energy shift (Ry) = 1.4117E-22 7.6530E-42 iter # 1 total cpu time :127035.3 secs av.it.: 6.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.118E-10 Pert. # 1: Fermi energy shift (Ry) = -2.7488E-25 7.1710E-42 Pert. # 2: Fermi energy shift (Ry) = -5.5145E-25 0.0000E+00 iter # 2 total cpu time :128390.1 secs av.it.: 22.8 thresh= 2.262E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.098E-09 Pert. # 1: Fermi energy shift (Ry) = -4.2358E-25 4.4217E-42 Pert. # 2: Fermi energy shift (Ry) = -1.3786E-24 -3.8265E-42 iter # 3 total cpu time :129597.5 secs av.it.: 20.8 thresh= 4.581E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.401E-11 Pert. # 1: Fermi energy shift (Ry) = -4.7224E-25 4.4217E-42 Pert. # 2: Fermi energy shift (Ry) = -4.1359E-25 -3.8265E-42 iter # 4 total cpu time :130822.0 secs av.it.: 21.1 thresh= 8.001E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.901E-12 Pert. # 1: Fermi energy shift (Ry) = -6.4843E-25 4.4217E-42 Pert. # 2: Fermi energy shift (Ry) = -6.8932E-25 -3.8265E-42 iter # 5 total cpu time :132070.5 secs av.it.: 21.4 thresh= 1.703E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.151E-14 Pert. # 1: Fermi energy shift (Ry) = -6.5347E-25 4.4217E-42 Pert. # 2: Fermi energy shift (Ry) = 4.8252E-25 -3.8265E-42 iter # 6 total cpu time :133332.5 secs av.it.: 21.8 thresh= 1.467E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.762E-16 Pert. # 1: Fermi energy shift (Ry) = -5.9002E-25 4.4217E-42 Pert. # 2: Fermi energy shift (Ry) = 3.1019E-25 -3.8265E-42 iter # 7 total cpu time :134583.5 secs av.it.: 21.4 thresh= 2.600E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.288E-18 End of self-consistent calculation Convergence has been achieved Representation # 23 modes # 33 34 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 2.4282E-20 -1.9132E-42 Pert. # 2: Fermi energy shift (Ry) = -2.2588E-21 9.5662E-43 iter # 1 total cpu time :135252.2 secs av.it.: 7.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.158E-09 Pert. # 1: Fermi energy shift (Ry) = 9.4585E-21 -6.1224E-41 Pert. # 2: Fermi energy shift (Ry) = 1.3976E-20 1.9132E-41 iter # 2 total cpu time :136613.2 secs av.it.: 23.1 thresh= 7.847E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.645E-08 Pert. # 1: Fermi energy shift (Ry) = 8.1880E-21 -1.1479E-41 Pert. # 2: Fermi energy shift (Ry) = 7.7645E-21 7.6530E-42 iter # 3 total cpu time :137826.9 secs av.it.: 20.7 thresh= 1.909E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.193E-10 Pert. # 1: Fermi energy shift (Ry) = 3.2768E-21 -1.1479E-41 Pert. # 2: Fermi energy shift (Ry) = 5.9611E-21 1.1479E-41 iter # 4 total cpu time :139120.5 secs av.it.: 22.2 thresh= 1.092E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.116E-11 Pert. # 1: Fermi energy shift (Ry) = 2.1176E-20 -1.1479E-41 Pert. # 2: Fermi energy shift (Ry) = -1.0870E-20 1.1479E-41 iter # 5 total cpu time :140368.7 secs av.it.: 21.4 thresh= 7.821E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.658E-13 Pert. # 1: Fermi energy shift (Ry) = 1.8846E-20 -1.1479E-41 Pert. # 2: Fermi energy shift (Ry) = -9.2115E-21 1.1479E-41 iter # 6 total cpu time :141633.8 secs av.it.: 21.8 thresh= 7.522E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.439E-15 Pert. # 1: Fermi energy shift (Ry) = -1.1929E-20 -1.1479E-41 Pert. # 2: Fermi energy shift (Ry) = -2.8464E-20 1.1479E-41 iter # 7 total cpu time :142919.2 secs av.it.: 22.2 thresh= 6.662E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.737E-17 End of self-consistent calculation Convergence has been achieved Representation # 24 modes # 35 36 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 1.6263E-19 2.1524E-41 Pert. # 2: Fermi energy shift (Ry) = 1.8070E-20 2.8699E-41 iter # 1 total cpu time :143565.0 secs av.it.: 7.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.166E-09 Pert. # 1: Fermi energy shift (Ry) = 1.5811E-19 -9.1835E-41 Pert. # 2: Fermi energy shift (Ry) = 6.7763E-21 -3.0612E-41 iter # 2 total cpu time :144911.6 secs av.it.: 23.1 thresh= 6.455E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.286E-08 Pert. # 1: Fermi energy shift (Ry) = 6.3245E-20 -3.0612E-41 Pert. # 2: Fermi energy shift (Ry) = -3.0493E-20 3.0612E-41 iter # 3 total cpu time :146110.4 secs av.it.: 20.6 thresh= 1.512E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.518E-10 Pert. # 1: Fermi energy shift (Ry) = 1.2875E-19 -3.0612E-41 Pert. # 2: Fermi energy shift (Ry) = 3.6140E-20 -7.6530E-42 iter # 4 total cpu time :147385.3 secs av.it.: 21.9 thresh= 1.232E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.881E-11 Pert. # 1: Fermi energy shift (Ry) = 1.1294E-20 -3.0612E-41 Pert. # 2: Fermi energy shift (Ry) = 4.7434E-20 7.6530E-42 iter # 5 total cpu time :148632.3 secs av.it.: 21.4 thresh= 6.987E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.305E-13 Pert. # 1: Fermi energy shift (Ry) = 2.4846E-20 -3.0612E-41 Pert. # 2: Fermi energy shift (Ry) = 7.2280E-20 7.6530E-42 iter # 6 total cpu time :149904.0 secs av.it.: 21.9 thresh= 8.547E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.984E-15 Pert. # 1: Fermi energy shift (Ry) = 5.4210E-20 -3.0612E-41 Pert. # 2: Fermi energy shift (Ry) = 3.3881E-20 3.8265E-42 iter # 7 total cpu time :151208.3 secs av.it.: 22.3 thresh= 7.736E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.169E-17 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 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.161098 [THz] = 5.373635 [cm-1] freq ( 2) = 0.161098 [THz] = 5.373635 [cm-1] freq ( 3) = 0.256498 [THz] = 8.555867 [cm-1] freq ( 4) = 4.074762 [THz] = 135.919441 [cm-1] freq ( 5) = 4.074762 [THz] = 135.919441 [cm-1] freq ( 6) = 4.074826 [THz] = 135.921563 [cm-1] freq ( 7) = 5.811815 [THz] = 193.861273 [cm-1] freq ( 8) = 5.812099 [THz] = 193.870750 [cm-1] freq ( 9) = 5.812099 [THz] = 193.870750 [cm-1] freq ( 10) = 5.950245 [THz] = 198.478808 [cm-1] freq ( 11) = 5.950352 [THz] = 198.482393 [cm-1] freq ( 12) = 5.950352 [THz] = 198.482393 [cm-1] freq ( 13) = 13.452414 [THz] = 448.724242 [cm-1] freq ( 14) = 13.996794 [THz] = 466.882796 [cm-1] freq ( 15) = 14.005433 [THz] = 467.170964 [cm-1] freq ( 16) = 14.005433 [THz] = 467.170964 [cm-1] freq ( 17) = 15.573325 [THz] = 519.470191 [cm-1] freq ( 18) = 15.573325 [THz] = 519.470191 [cm-1] freq ( 19) = 16.242214 [THz] = 541.781948 [cm-1] freq ( 20) = 16.249204 [THz] = 542.015119 [cm-1] freq ( 21) = 16.249204 [THz] = 542.015119 [cm-1] freq ( 22) = 16.870857 [THz] = 562.751203 [cm-1] freq ( 23) = 16.870857 [THz] = 562.751203 [cm-1] freq ( 24) = 16.871622 [THz] = 562.776729 [cm-1] freq ( 25) = 19.403598 [THz] = 647.234367 [cm-1] freq ( 26) = 20.100516 [THz] = 670.481055 [cm-1] freq ( 27) = 20.100516 [THz] = 670.481055 [cm-1] freq ( 28) = 20.109129 [THz] = 670.768356 [cm-1] freq ( 29) = 21.037069 [THz] = 701.721103 [cm-1] freq ( 30) = 21.037858 [THz] = 701.747398 [cm-1] freq ( 31) = 21.037858 [THz] = 701.747398 [cm-1] freq ( 32) = 22.017569 [THz] = 734.427039 [cm-1] freq ( 33) = 22.017569 [THz] = 734.427039 [cm-1] freq ( 34) = 22.020445 [THz] = 734.522996 [cm-1] freq ( 35) = 22.413121 [THz] = 747.621245 [cm-1] freq ( 36) = 22.413121 [THz] = 747.621245 [cm-1] ************************************************************************** Mode symmetry, C_6v (6mm) point group: freq ( 1 - 2) = 5.4 [cm-1] --> E_1 I+R freq ( 3 - 3) = 8.6 [cm-1] --> A_1 I+R freq ( 4 - 4) = 135.9 [cm-1] --> A_1 I+R freq ( 5 - 6) = 135.9 [cm-1] --> E_2 R freq ( 7 - 7) = 193.9 [cm-1] --> B_1 freq ( 8 - 9) = 193.9 [cm-1] --> E_1 I+R freq ( 10 - 10) = 198.5 [cm-1] --> B_2 freq ( 11 - 12) = 198.5 [cm-1] --> E_1 I+R freq ( 13 - 13) = 448.7 [cm-1] --> A_1 I+R freq ( 14 - 14) = 466.9 [cm-1] --> B_1 freq ( 15 - 16) = 467.2 [cm-1] --> E_1 I+R freq ( 17 - 18) = 519.5 [cm-1] --> E_1 I+R freq ( 19 - 19) = 541.8 [cm-1] --> A_1 I+R freq ( 20 - 21) = 542.0 [cm-1] --> E_2 R freq ( 22 - 22) = 562.8 [cm-1] --> A_2 freq ( 23 - 24) = 562.8 [cm-1] --> E_2 R freq ( 25 - 25) = 647.2 [cm-1] --> B_1 freq ( 26 - 27) = 670.5 [cm-1] --> E_2 R freq ( 28 - 28) = 670.8 [cm-1] --> A_1 I+R freq ( 29 - 29) = 701.7 [cm-1] --> B_1 freq ( 30 - 31) = 701.7 [cm-1] --> E_1 I+R freq ( 32 - 33) = 734.4 [cm-1] --> E_1 I+R freq ( 34 - 34) = 734.5 [cm-1] --> B_2 freq ( 35 - 36) = 747.6 [cm-1] --> E_2 R Calculation of q = 0.0000000 0.0000000 0.1059000 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 495 199 54 97607 24710 3528 Max 496 201 55 97618 24715 3543 Sum 5947 2395 649 1171369 296569 42373 bravais-lattice index = 4 lattice parameter (alat) = 12.0073 a.u. unit-cell volume = 4719.0182 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry Exchange-correlation = SLA-PW ( 1 4 0 0 0 0) celldm(1)= 12.007320 celldm(2)= 0.000000 celldm(3)= 3.147624 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 3.147624 ) 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 0.317700 ) PseudoPot. # 1 for Zr read from file: /home/IITJHOME/faculty/phy/ambesh/Anurag/Anurag_QE/upf_files/Zr.pz-mt_fhi.UPF MD5 check sum: 371c1321dbbf5a42c50ab4fcbd6cfcaa Pseudo is Norm-conserving, Zval = 4.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.1 Using radial grid of 539 points, 3 beta functions with: l(1) = 0 l(2) = 2 l(3) = 3 PseudoPot. # 2 for B read from file: /home/IITJHOME/faculty/phy/ambesh/Anurag/Anurag_QE/upf_files/B.pz-mt_fhi.UPF MD5 check sum: 9b6fbebf395216390a42f481e8170a17 Pseudo is Norm-conserving + core correction, Zval = 3.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.1 Using radial grid of 453 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 3 atomic species valence mass pseudopotential Zr 4.00 91.22000 Zr( 1.00) B 3.00 10.81100 B( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Zr tau( 1) = ( 0.0000000 0.0000000 0.2074061 ) 2 Zr tau( 2) = ( -0.2500000 0.4330127 0.2074061 ) 3 Zr tau( 3) = ( 0.5000000 0.0000000 0.2074061 ) 4 Zr tau( 4) = ( 0.2500000 0.4330127 0.2074061 ) 5 B tau( 5) = ( 0.2500000 0.1443376 0.0000000 ) 6 B tau( 6) = ( 0.0000000 0.5773503 0.0000000 ) 7 B tau( 7) = ( 0.7500000 0.1443376 0.0000000 ) 8 B tau( 8) = ( 0.5000000 0.5773503 0.0000000 ) 9 B tau( 9) = ( -0.0000000 0.2886751 0.0000000 ) 10 B tau( 10) = ( -0.2500000 0.7216878 0.0000000 ) 11 B tau( 11) = ( 0.5000000 0.2886751 0.0000000 ) 12 B tau( 12) = ( 0.2500000 0.7216878 0.0000000 ) number of k points= 254 Methfessel-Paxton smearing, width (Ry)= 0.0100 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 1171369 G-vectors FFT dimensions: ( 96, 96, 300) Smooth grid: 296569 G-vectors FFT dimensions: ( 60, 60, 192) Estimated max dynamical RAM per process > 41.35MB Estimated total allocated dynamical RAM > 496.19MB The potential is recalculated from file : ./tmp/_ph0/ZrB2.save/charge-density.dat Starting wfc are 192 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 2.50E-11, avg # of iterations = 34.0 total cpu time spent up to now is 1708.1 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is -2.1588 ev Writing output data file ZrB2.save bravais-lattice index = 4 lattice parameter (alat) = 12.0073 a.u. unit-cell volume = 4719.0182 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 kinetic-energy cut-off = 60.0000 Ry charge density cut-off = 600.0000 Ry convergence threshold = 1.0E-16 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA-PW ( 1 4 0 0 0 0) celldm(1)= 12.00732 celldm(2)= 0.00000 celldm(3)= 3.14762 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 3.1476 ) 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 0.3177 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Zr 91.2200 tau( 1) = ( 0.00000 0.00000 0.20741 ) 2 Zr 91.2200 tau( 2) = ( -0.25000 0.43301 0.20741 ) 3 Zr 91.2200 tau( 3) = ( 0.50000 0.00000 0.20741 ) 4 Zr 91.2200 tau( 4) = ( 0.25000 0.43301 0.20741 ) 5 B 10.8110 tau( 5) = ( 0.25000 0.14434 0.00000 ) 6 B 10.8110 tau( 6) = ( 0.00000 0.57735 0.00000 ) 7 B 10.8110 tau( 7) = ( 0.75000 0.14434 0.00000 ) 8 B 10.8110 tau( 8) = ( 0.50000 0.57735 0.00000 ) 9 B 10.8110 tau( 9) = ( -0.00000 0.28868 0.00000 ) 10 B 10.8110 tau( 10) = ( -0.25000 0.72169 0.00000 ) 11 B 10.8110 tau( 11) = ( 0.50000 0.28868 0.00000 ) 12 B 10.8110 tau( 12) = ( 0.25000 0.72169 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.1059000 ) 12 Sym.Ops. (no q -> -q+G ) G cutoff = 2191.2083 ( 97618 G-vectors) FFT grid: ( 96, 96,300) G cutoff = 876.4833 ( 24714 G-vectors) smooth grid: ( 60, 60,192) number of k points= 254 Methfessel-Paxton smearing, width (Ry)= 0.0100 PseudoPot. # 1 for Zr read from file: /home/IITJHOME/faculty/phy/ambesh/Anurag/Anurag_QE/upf_files/Zr.pz-mt_fhi.UPF MD5 check sum: 371c1321dbbf5a42c50ab4fcbd6cfcaa Pseudo is Norm-conserving, Zval = 4.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.1 Using radial grid of 539 points, 3 beta functions with: l(1) = 0 l(2) = 2 l(3) = 3 PseudoPot. # 2 for B read from file: /home/IITJHOME/faculty/phy/ambesh/Anurag/Anurag_QE/upf_files/B.pz-mt_fhi.UPF MD5 check sum: 9b6fbebf395216390a42f481e8170a17 Pseudo is Norm-conserving + core correction, Zval = 3.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.1 Using radial grid of 453 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 3 Mode symmetry, C_6v (6mm) point group: Atomic displacements: There are 24 irreducible representations Representation 1 1 modes -A_1 To be done Representation 2 1 modes -A_1 To be done Representation 3 1 modes -A_1 To be done Representation 4 1 modes -A_1 To be done Representation 5 1 modes -A_1 To be done Representation 6 1 modes -A_2 To be done Representation 7 1 modes -B_1 To be done Representation 8 1 modes -B_1 To be done Representation 9 1 modes -B_1 To be done Representation 10 1 modes -B_1 To be done Representation 11 1 modes -B_2 To be done Representation 12 1 modes -B_2 To be done Representation 13 2 modes -E_1 To be done Representation 14 2 modes -E_1 To be done Representation 15 2 modes -E_1 To be done Representation 16 2 modes -E_1 To be done Representation 17 2 modes -E_1 To be done Representation 18 2 modes -E_1 To be done Representation 19 2 modes -E_1 To be done Representation 20 2 modes -E_2 To be done Representation 21 2 modes -E_2 To be done Representation 22 2 modes -E_2 To be done Representation 23 2 modes -E_2 To be done Representation 24 2 modes -E_2 To be done Alpha used in Ewald sum = 2.8000 PHONON : 1d 17h 6m CPU 1d 18h30m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time :153359.3 secs av.it.: 8.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.534E-06 iter # 2 total cpu time :153908.3 secs av.it.: 18.9 thresh= 2.129E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.988E-03 iter # 3 total cpu time :154242.8 secs av.it.: 10.9 thresh= 4.459E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.647E-05 iter # 4 total cpu time :154689.4 secs av.it.: 15.1 thresh= 4.058E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.144E-06 iter # 5 total cpu time :155241.1 secs av.it.: 19.1 thresh= 1.070E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.529E-07 iter # 6 total cpu time :155792.7 secs av.it.: 19.3 thresh= 5.941E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.600E-06 iter # 7 total cpu time :156192.2 secs av.it.: 13.2 thresh= 1.265E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.314E-07 iter # 8 total cpu time :156644.9 secs av.it.: 15.4 thresh= 3.625E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.361E-07 iter # 9 total cpu time :157139.9 secs av.it.: 17.0 thresh= 5.798E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.077E-07 iter # 10 total cpu time :157594.7 secs av.it.: 15.4 thresh= 6.385E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.615E-08 iter # 11 total cpu time :158011.1 secs av.it.: 13.9 thresh= 2.572E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.674E-08 iter # 12 total cpu time :158476.9 secs av.it.: 15.9 thresh= 1.294E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.896E-10 iter # 13 total cpu time :159008.5 secs av.it.: 18.4 thresh= 3.146E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.611E-10 iter # 14 total cpu time :159577.8 secs av.it.: 20.0 thresh= 1.269E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.033E-09 iter # 15 total cpu time :160019.5 secs av.it.: 15.0 thresh= 3.213E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.084E-11 iter # 16 total cpu time :160463.0 secs av.it.: 15.0 thresh= 6.391E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.870E-10 iter # 17 total cpu time :160985.4 secs av.it.: 18.2 thresh= 1.694E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.018E-09 iter # 18 total cpu time :161446.6 secs av.it.: 15.6 thresh= 5.493E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.750E-11 iter # 19 total cpu time :161938.7 secs av.it.: 16.8 thresh= 8.216E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.439E-11 iter # 20 total cpu time :162469.6 secs av.it.: 18.4 thresh= 4.938E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.585E-11 iter # 21 total cpu time :162990.0 secs av.it.: 18.0 thresh= 5.084E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.119E-10 iter # 22 total cpu time :163486.6 secs av.it.: 17.1 thresh= 1.058E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.488E-12 iter # 23 total cpu time :163975.2 secs av.it.: 16.8 thresh= 2.736E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.295E-12 iter # 24 total cpu time :164521.9 secs av.it.: 19.2 thresh= 1.515E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.682E-11 iter # 25 total cpu time :165028.2 secs av.it.: 17.4 thresh= 6.068E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.018E-10 iter # 26 total cpu time :165463.6 secs av.it.: 14.7 thresh= 2.004E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.507E-12 iter # 27 total cpu time :165961.5 secs av.it.: 17.2 thresh= 1.228E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.993E-12 iter # 28 total cpu time :166474.0 secs av.it.: 17.7 thresh= 2.234E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.856E-11 iter # 29 total cpu time :166915.1 secs av.it.: 14.9 thresh= 4.308E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.262E-12 iter # 30 total cpu time :167440.9 secs av.it.: 18.2 thresh= 1.504E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.395E-13 iter # 31 total cpu time :167925.8 secs av.it.: 16.6 thresh= 3.735E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.092E-13 iter # 32 total cpu time :168487.1 secs av.it.: 19.6 thresh= 4.574E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.487E-12 iter # 33 total cpu time :168939.2 secs av.it.: 15.5 thresh= 2.547E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.704E-13 iter # 34 total cpu time :169427.7 secs av.it.: 16.7 thresh= 8.188E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.275E-13 iter # 35 total cpu time :169884.0 secs av.it.: 15.5 thresh= 4.770E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.162E-14 iter # 36 total cpu time :170442.3 secs av.it.: 19.5 thresh= 1.471E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.209E-13 iter # 37 total cpu time :170957.2 secs av.it.: 17.7 thresh= 3.477E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.404E-13 iter # 38 total cpu time :171438.8 secs av.it.: 16.6 thresh= 3.747E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.323E-14 iter # 39 total cpu time :171942.0 secs av.it.: 17.4 thresh= 2.079E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.657E-15 iter # 40 total cpu time :172444.1 secs av.it.: 17.3 thresh= 6.048E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.176E-14 iter # 41 total cpu time :172960.1 secs av.it.: 17.8 thresh= 1.475E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.118E-14 iter # 42 total cpu time :173476.6 secs av.it.: 17.7 thresh= 2.029E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.387E-14 iter # 43 total cpu time :173986.5 secs av.it.: 17.6 thresh= 1.178E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.527E-15 iter # 44 total cpu time :174390.9 secs av.it.: 13.6 thresh= 9.761E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.927E-15 iter # 45 total cpu time :174981.2 secs av.it.: 20.8 thresh= 4.390E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.367E-13 iter # 46 total cpu time :175451.6 secs av.it.: 16.1 thresh= 3.698E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.895E-15 iter # 47 total cpu time :175951.3 secs av.it.: 17.2 thresh= 4.353E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.151E-15 iter # 48 total cpu time :176340.1 secs av.it.: 12.8 thresh= 4.637E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.489E-16 iter # 49 total cpu time :176839.6 secs av.it.: 17.2 thresh= 1.578E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.009E-15 iter # 50 total cpu time :177297.1 secs av.it.: 15.5 thresh= 3.176E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.220E-16 iter # 51 total cpu time :177774.4 secs av.it.: 16.5 thresh= 1.795E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.381E-17 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time :178063.0 secs av.it.: 7.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.585E-05 iter # 2 total cpu time :178568.9 secs av.it.: 17.2 thresh= 3.981E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.007E-03 iter # 3 total cpu time :178897.5 secs av.it.: 10.6 thresh= 8.371E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.741E-05 iter # 4 total cpu time :179317.1 secs av.it.: 13.9 thresh= 7.577E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.900E-06 iter # 5 total cpu time :179789.8 secs av.it.: 16.0 thresh= 1.703E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.846E-07 iter # 6 total cpu time :180188.4 secs av.it.: 13.1 thresh= 9.923E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.353E-07 iter # 7 total cpu time :180678.2 secs av.it.: 16.9 thresh= 7.970E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.076E-07 iter # 8 total cpu time :181242.5 secs av.it.: 17.6 thresh= 3.280E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.279E-07 iter # 9 total cpu time :181703.1 secs av.it.: 15.7 thresh= 5.727E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.239E-07 iter # 10 total cpu time :182149.6 secs av.it.: 15.1 thresh= 3.519E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.821E-08 iter # 11 total cpu time :182656.6 secs av.it.: 17.5 thresh= 2.797E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.121E-07 iter # 12 total cpu time :183126.8 secs av.it.: 16.1 thresh= 6.420E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.266E-07 iter # 13 total cpu time :183645.5 secs av.it.: 17.9 thresh= 3.559E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.809E-08 iter # 14 total cpu time :184244.5 secs av.it.: 21.1 thresh= 1.345E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.910E-07 iter # 15 total cpu time :184721.5 secs av.it.: 16.4 thresh= 7.688E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.141E-07 iter # 16 total cpu time :185209.7 secs av.it.: 16.7 thresh= 3.377E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.611E-07 iter # 17 total cpu time :185707.4 secs av.it.: 17.2 thresh= 6.009E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.380E-06 iter # 18 total cpu time :186178.5 secs av.it.: 16.1 thresh= 1.175E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.484E-07 iter # 19 total cpu time :186707.5 secs av.it.: 18.4 thresh= 8.052E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.482E-07 iter # 20 total cpu time :187267.2 secs av.it.: 19.6 thresh= 3.850E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.774E-07 iter # 21 total cpu time :187736.0 secs av.it.: 16.0 thresh= 8.231E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.986E-06 iter # 22 total cpu time :188152.0 secs av.it.: 13.9 thresh= 2.233E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.584E-06 iter # 23 total cpu time :188648.1 secs av.it.: 17.1 thresh= 1.259E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.985E-05 iter # 24 total cpu time :189097.1 secs av.it.: 15.2 thresh= 4.455E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.680E-06 iter # 25 total cpu time :189617.2 secs av.it.: 17.9 thresh= 1.918E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.589E-07 iter # 26 total cpu time :190228.9 secs av.it.: 21.6 thresh= 5.088E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.815E-05 iter # 27 total cpu time :190696.1 secs av.it.: 16.0 thresh= 4.261E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.067E-06 iter # 28 total cpu time :191181.6 secs av.it.: 16.6 thresh= 2.251E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.062E-06 iter # 29 total cpu time :191668.4 secs av.it.: 16.7 thresh= 2.839E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.772E-05 iter # 30 total cpu time :192128.3 secs av.it.: 15.5 thresh= 5.265E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.715E-06 iter # 31 total cpu time :192681.2 secs av.it.: 19.3 thresh= 2.171E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.395E-06 iter # 32 total cpu time :193279.1 secs av.it.: 20.0 thresh= 1.548E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.033E-05 iter # 33 total cpu time :193756.9 secs av.it.: 16.3 thresh= 3.214E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.325E-05 iter # 34 total cpu time :194211.5 secs av.it.: 15.1 thresh= 9.656E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.768E-05 iter # 35 total cpu time :194689.6 secs av.it.: 16.3 thresh= 6.905E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.119E-04 iter # 36 total cpu time :195187.1 secs av.it.: 17.0 thresh= 1.058E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.673E-05 iter # 37 total cpu time :195704.9 secs av.it.: 17.9 thresh= 9.313E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.195E-06 iter # 38 total cpu time :196311.1 secs av.it.: 21.3 thresh= 2.279E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.586E-04 iter # 39 total cpu time :196791.1 secs av.it.: 16.4 thresh= 1.259E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.153E-04 iter # 40 total cpu time :197257.0 secs av.it.: 15.9 thresh= 1.776E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.716E-04 iter # 41 total cpu time :197728.3 secs av.it.: 16.0 thresh= 1.648E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.125E-04 iter # 42 total cpu time :198181.4 secs av.it.: 15.4 thresh= 2.031E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.424E-05 iter # 43 total cpu time :198745.6 secs av.it.: 19.8 thresh= 7.365E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.809E-05 iter # 44 total cpu time :199323.0 secs av.it.: 20.3 thresh= 6.172E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.041E-04 iter # 45 total cpu time :199809.7 secs av.it.: 16.6 thresh= 1.429E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.863E-03 iter # 46 total cpu time :200268.2 secs av.it.: 15.5 thresh= 4.316E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.420E-03 iter # 47 total cpu time :200727.0 secs av.it.: 15.6 thresh= 3.768E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.816E-04 iter # 48 total cpu time :201264.5 secs av.it.: 18.6 thresh= 1.953E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.038E-03 iter # 49 total cpu time :201799.5 secs av.it.: 18.5 thresh= 3.221E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.261E-04 iter # 50 total cpu time :202385.3 secs av.it.: 20.6 thresh= 1.123E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.130E-03 iter # 51 total cpu time :202859.1 secs av.it.: 16.2 thresh= 4.616E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.181E-02 iter # 52 total cpu time :203300.3 secs av.it.: 14.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.756E-03 iter # 53 total cpu time :203745.0 secs av.it.: 15.0 thresh= 6.896E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.763E-03 iter # 54 total cpu time :204191.3 secs av.it.: 15.1 thresh= 8.224E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.612E-04 iter # 55 total cpu time :204760.2 secs av.it.: 19.9 thresh= 2.935E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.437E-04 iter # 56 total cpu time :205338.9 secs av.it.: 20.3 thresh= 2.537E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.503E-03 iter # 57 total cpu time :205802.6 secs av.it.: 15.9 thresh= 9.748E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.169E-02 iter # 58 total cpu time :206290.9 secs av.it.: 16.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.333E-02 iter # 59 total cpu time :206775.0 secs av.it.: 16.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.064E-03 iter # 60 total cpu time :207321.6 secs av.it.: 18.9 thresh= 6.375E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.569E-03 iter # 61 total cpu time :207873.3 secs av.it.: 19.2 thresh= 9.782E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.401E-03 iter # 62 total cpu time :208437.8 secs av.it.: 19.6 thresh= 6.634E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.144E-02 iter # 63 total cpu time :208939.9 secs av.it.: 17.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.335E-01 iter # 64 total cpu time :209444.5 secs av.it.: 17.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.705E-02 iter # 65 total cpu time :209938.8 secs av.it.: 16.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.857E-01 iter # 66 total cpu time :210479.1 secs av.it.: 18.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.787E-02 iter # 67 total cpu time :211059.9 secs av.it.: 20.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.788E-02 iter # 68 total cpu time :211635.8 secs av.it.: 20.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.379E-01 iter # 69 total cpu time :212176.2 secs av.it.: 18.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.421E-01 iter # 70 total cpu time :212754.7 secs av.it.: 20.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.180E-01 iter # 71 total cpu time :213309.4 secs av.it.: 19.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.644E-01 iter # 72 total cpu time :213899.6 secs av.it.: 20.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.599E-02 iter # 73 total cpu time :214526.3 secs av.it.: 22.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.149E-01 iter # 74 total cpu time :215135.7 secs av.it.: 21.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.886E+00 iter # 75 total cpu time :215715.5 secs av.it.: 20.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.346E+00 iter # 76 total cpu time :216310.1 secs av.it.: 20.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.350E-01 iter # 77 total cpu time :216901.0 secs av.it.: 20.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.911E+00 iter # 78 total cpu time :217547.0 secs av.it.: 22.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.814E-01 iter # 79 total cpu time :218208.8 secs av.it.: 23.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.506E-01 iter # 80 total cpu time :218840.3 secs av.it.: 22.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.057E+00 iter # 81 total cpu time :219439.0 secs av.it.: 21.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.430E+00 iter # 82 total cpu time :220087.5 secs av.it.: 23.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.318E+01 iter # 83 total cpu time :220722.0 secs av.it.: 22.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.265E+01 iter # 84 total cpu time :221392.6 secs av.it.: 23.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.225E-01 iter # 85 total cpu time :222092.0 secs av.it.: 25.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.933E+00 iter # 86 total cpu time :222757.8 secs av.it.: 23.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.460E+01 iter # 87 total cpu time :223438.7 secs av.it.: 24.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.997E+01 iter # 88 total cpu time :224127.0 secs av.it.: 24.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.466E+00 iter # 89 total cpu time :224803.5 secs av.it.: 24.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.484E+01 iter # 90 total cpu time :225535.0 secs av.it.: 26.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.510E+00 iter # 91 total cpu time :226281.7 secs av.it.: 26.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.495E+01 iter # 92 total cpu time :226994.7 secs av.it.: 25.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.339E+02 iter # 93 total cpu time :227671.8 secs av.it.: 24.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.255E+01 iter # 94 total cpu time :228382.4 secs av.it.: 25.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.002E+02 iter # 95 total cpu time :229110.5 secs av.it.: 26.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.415E+02 iter # 96 total cpu time :229877.9 secs av.it.: 27.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.640E+01 iter # 97 total cpu time :230652.5 secs av.it.: 27.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.686E+02 iter # 98 total cpu time :231385.9 secs av.it.: 26.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.454E+02 iter # 99 total cpu time :232161.1 secs av.it.: 27.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.096E+02 iter # 100 total cpu time :232934.3 secs av.it.: 27.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.220E+02 End of self-consistent calculation No convergence has been achieved PHONON : 2d 14h41m CPU 2d 16h42m WALL INITIALIZATION: phq_setup : 0.30s CPU 0.60s WALL ( 2 calls) phq_init : 69.90s CPU 73.47s WALL ( 2 calls) phq_init : 69.90s CPU 73.47s WALL ( 2 calls) set_drhoc : 8.16s CPU 8.15s WALL ( 6 calls) init_vloc : 1.70s CPU 1.71s WALL ( 2 calls) init_us_1 : 0.05s CPU 0.05s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 35.64s CPU 36.21s WALL ( 2 calls) phqscf : 223893.02s CPU 231081.49s WALL ( 2 calls) dynmatrix : 0.02s CPU 0.34s WALL ( 1 calls) phqscf : 223893.02s CPU 231081.49s WALL ( 3 calls) solve_linter : 223592.90s CPU 230721.64s WALL ( 26 calls) drhodv : 299.93s CPU 314.16s WALL ( 25 calls) dynmat0 : 35.64s CPU 36.21s WALL ( 2 calls) dynmat_us : 26.18s CPU 26.60s WALL ( 2 calls) d2ionq : 3.40s CPU 3.40s WALL ( 2 calls) dynmatcc : 6.03s CPU 6.03s WALL ( 2 calls) dynmat_us : 26.18s CPU 26.60s WALL ( 2 calls) phqscf : 223893.02s CPU 231081.49s WALL ( 4 calls) solve_linter : 223592.90s CPU 230721.64s WALL ( 26 calls) solve_linter : 223592.90s CPU 230721.64s WALL ( 26 calls) dvqpsi_us : 752.95s CPU 770.23s WALL ( 4826 calls) ortho : 432.28s CPU 434.08s WALL ( 52832 calls) cgsolve : 207806.01s CPU 211225.27s WALL ( 52832 calls) incdrhoscf : 6986.06s CPU 7151.79s WALL ( 52832 calls) vpsifft : 4420.27s CPU 4567.99s WALL ( 48006 calls) dv_of_drho : 39.78s CPU 41.50s WALL ( 416 calls) mix_pot : 45.90s CPU 1411.75s WALL ( 332 calls) ef_shift : 13.28s CPU 38.39s WALL ( 205 calls) localdos : 517.79s CPU 540.02s WALL ( 24 calls) psymdvscf : 804.58s CPU 860.95s WALL ( 332 calls) dvqpsi_us : 752.95s CPU 770.23s WALL ( 4826 calls) dvqpsi_us_on : 232.27s CPU 232.34s WALL ( 4826 calls) cgsolve : 207806.01s CPU 211225.27s WALL ( 52832 calls) ch_psi : 200870.97s CPU 204274.19s WALL ( 1657935 calls) ch_psi : 200870.97s CPU 204274.19s WALL ( 1657935 calls) h_psi : 178199.52s CPU 181565.73s WALL ( 1667397 calls) last : 21477.81s CPU 21539.75s WALL ( 1657935 calls) h_psi : 178199.52s CPU 181565.73s WALL ( 1667397 calls) add_vuspsi : 12512.74s CPU 12511.57s WALL ( 1667397 calls) incdrhoscf : 6986.06s CPU 7151.79s WALL ( 52832 calls) General routines calbec : 27255.32s CPU 27293.86s WALL ( 3349716 calls) fft : 101.49s CPU 108.12s WALL ( 4434 calls) ffts : 244.05s CPU 261.77s WALL ( 69297 calls) fftw : 94424.24s CPU 98103.89s WALL (46398472 calls) davcio : 9.59s CPU 1509.06s WALL ( 239080 calls) write_rec : 1.61s CPU 535.91s WALL ( 357 calls) PHONON : 2d 14h41m CPU 2d 16h42m WALL This run was terminated on: 5:18: 3 23Sep2018 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= ------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code.. Per user-direction, the job has been aborted. ------------------------------------------------------- -------------------------------------------------------------------------- mpirun detected that one or more processes exited with non-zero status, thus causing the job to be terminated. The first process to do so was: Process name: [[23087,1],0] Exit code: 1 --------------------------------------------------------------------------