Program PHONON v.6.3MaX starts on 25Oct2022 at 16: 2: 9 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 32 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 32 Reading data from directory: /scratch/1813168/PSI.save/ IMPORTANT: XC functional enforced from input : Exchange-correlation = PBESOL ( 1 4 10 8 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 39 11 909 909 144 Max 40 40 12 911 911 147 Sum 1261 1261 367 29123 29123 4645 Check: negative/imaginary core charge= -0.000001 0.000000 Dynamical matrices for ( 4, 4, 4) uniform grid of q-points ( 8 q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250313232 0.250313232 -0.250313232 3 0.500626464 -0.500626464 0.500626464 4 0.000000000 0.500626464 0.000000000 5 0.750939696 -0.250313232 0.750939696 6 0.500626464 0.000000000 0.500626464 7 0.000000000 -1.001252928 0.000000000 8 -0.500626464 -1.001252928 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 phonons bravais-lattice index = 2 lattice parameter (alat) = 10.6000 a.u. unit-cell volume = 296.6376 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 81.0000 Ry charge density cut-off = 324.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = PBESOL ( 1 4 10 8 0 0) celldm(1)= 10.58674 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.4994 0.0000 0.4994 ) a(2) = ( 0.0000 0.4994 0.4994 ) a(3) = ( -0.4994 0.4994 -0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0013 -1.0013 1.0013 ) b(2) = ( 1.0013 1.0013 1.0013 ) b(3) = ( -1.0013 1.0013 -1.0013 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Na 22.9898 tau( 1) = ( 0.00000 0.00000 -0.00000 ) 2 Cl 35.4500 tau( 2) = ( -0.49937 0.49937 0.49937 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 922.1403 ( 911 G-vectors) FFT grid: ( 45, 45, 45) number of k points= 29 PseudoPot. # 1 for Na read from file: /deac/phy/natalieGrp/natalie/wfurc9/EL7/QE/Downloadedpseudos/Na_ONCV_PBEsol-1.0.upf MD5 check sum: a4ba7616389e28fd64bb49e8d92a518b Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2016 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 PseudoPot. # 2 for Cl read from file: /deac/phy/natalieGrp/natalie/wfurc9/EL7/QE/Downloadedpseudos/Cl.pbesol-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b65fa97df252e4ab2da5fa5d6efe006c Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079 Using radial grid of 1157 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients Mode symmetry, O_h (m-3m) point group: Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done Representation 2 3 modes -T_1u G_15 G_4- To be done Alpha used in Ewald sum = 2.8000 PHONON : 1.41s CPU 1.52s WALL Electric Fields Calculation iter # 1 total cpu time : 6.8 secs av.it.: 5.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.577E-08 iter # 2 total cpu time : 9.3 secs av.it.: 11.5 thresh= 1.605E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.424E-09 iter # 3 total cpu time : 11.9 secs av.it.: 11.4 thresh= 5.851E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.548E-10 iter # 4 total cpu time : 14.2 secs av.it.: 10.9 thresh= 1.244E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.854E-13 iter # 5 total cpu time : 16.7 secs av.it.: 11.4 thresh= 5.342E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.073E-14 iter # 6 total cpu time : 19.1 secs av.it.: 11.5 thresh= 1.036E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.482E-17 End of electric fields calculation Dielectric constant in cartesian axis ( 2.585816074 -0.000000000 0.000000000 ) ( -0.000000000 2.585816074 0.000000000 ) ( 0.000000000 0.000000000 2.585816074 ) Effective charges (d Force / dE) in cartesian axis atom 1 Na Ex ( 1.09432 -0.00000 -0.00000 ) Ey ( -0.00000 1.09432 0.00000 ) Ez ( -0.00000 0.00000 1.09432 ) atom 2 Cl Ex ( -1.09466 0.00000 0.00000 ) Ey ( 0.00000 -1.09466 -0.00000 ) Ez ( 0.00000 -0.00000 -1.09466 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 21.9 secs av.it.: 6.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.109E-07 iter # 2 total cpu time : 24.5 secs av.it.: 11.9 thresh= 3.330E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.214E-08 iter # 3 total cpu time : 27.1 secs av.it.: 11.9 thresh= 1.102E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.352E-10 iter # 4 total cpu time : 29.7 secs av.it.: 11.9 thresh= 1.163E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.045E-13 iter # 5 total cpu time : 32.3 secs av.it.: 11.9 thresh= 8.969E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.712E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 34.7 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.281E-07 iter # 2 total cpu time : 37.3 secs av.it.: 12.1 thresh= 6.543E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.562E-09 iter # 3 total cpu time : 39.9 secs av.it.: 11.9 thresh= 6.754E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.712E-10 iter # 4 total cpu time : 42.4 secs av.it.: 11.9 thresh= 2.390E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.754E-11 iter # 5 total cpu time : 44.9 secs av.it.: 11.5 thresh= 4.189E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.053E-14 iter # 6 total cpu time : 47.6 secs av.it.: 12.7 thresh= 1.747E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.015E-16 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 ( 2.585816074 -0.000000000 0.000000000 ) ( -0.000000000 2.585816074 0.000000000 ) ( 0.000000000 0.000000000 2.585816074 ) Effective charges (d Force / dE) in cartesian axis atom 1 Na Ex ( 1.09432 -0.00000 -0.00000 ) Ey ( -0.00000 1.09432 0.00000 ) Ez ( -0.00000 0.00000 1.09432 ) atom 2 Cl Ex ( -1.09466 0.00000 0.00000 ) Ey ( 0.00000 -1.09466 -0.00000 ) Ez ( 0.00000 -0.00000 -1.09466 ) Effective charges (d P / du) in cartesian axis atom 1 Na Px ( 1.09435 -0.00000 -0.00000 ) Py ( -0.00000 1.09435 0.00000 ) Pz ( -0.00000 0.00000 1.09435 ) atom 2 Cl Px ( -1.09440 0.00000 -0.00000 ) Py ( -0.00000 -1.09440 -0.00000 ) Pz ( -0.00000 0.00000 -1.09440 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = -0.064994 [THz] = -2.167968 [cm-1] freq ( 2) = -0.064994 [THz] = -2.167968 [cm-1] freq ( 3) = -0.064994 [THz] = -2.167968 [cm-1] freq ( 4) = 5.021955 [THz] = 167.514395 [cm-1] freq ( 5) = 5.021955 [THz] = 167.514395 [cm-1] freq ( 6) = 5.021955 [THz] = 167.514395 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: freq ( 1 - 3) = -2.2 [cm-1] --> T_1u G_15 G_4- I freq ( 4 - 6) = 167.5 [cm-1] --> T_1u G_15 G_4- I Calculation of q = -0.2503132 0.2503132 -0.2503132 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 39 11 909 909 153 Max 40 40 12 911 911 159 Sum 1261 1261 379 29123 29123 5029 Title: phonons bravais-lattice index = 2 lattice parameter (alat) = 10.6000 a.u. unit-cell volume = 296.6376 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBESOL ( 1 4 10 8 0 0) celldm(1)= 10.586736 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.499374 0.000000 0.499374 ) a(2) = ( 0.000000 0.499374 0.499374 ) a(3) = ( -0.499374 0.499374 -0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.001253 -1.001253 1.001253 ) b(2) = ( 1.001253 1.001253 1.001253 ) b(3) = ( -1.001253 1.001253 -1.001253 ) PseudoPot. # 1 for Na read from file: /deac/phy/natalieGrp/natalie/wfurc9/EL7/QE/Downloadedpseudos/Na_ONCV_PBEsol-1.0.upf MD5 check sum: a4ba7616389e28fd64bb49e8d92a518b Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2016 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 PseudoPot. # 2 for Cl read from file: /deac/phy/natalieGrp/natalie/wfurc9/EL7/QE/Downloadedpseudos/Cl.pbesol-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b65fa97df252e4ab2da5fa5d6efe006c Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079 Using radial grid of 1157 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Na 9.00 22.98977 Na( 1.00) Cl 7.00 35.45000 Cl( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Na tau( 1) = ( 0.0000000 0.0000000 -0.0000000 ) 2 Cl tau( 2) = ( -0.4993743 0.4993743 0.4993743 ) number of k points= 240 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 29123 G-vectors FFT dimensions: ( 45, 45, 45) Estimated max dynamical RAM per process > 8.02 MB Estimated total dynamical RAM > 256.68 MB Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : /scratch/1813168/_ph0/PSI.save/charge-density.dat Starting wfcs are 9 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 6.25E-11, avg # of iterations = 8.9 total cpu time spent up to now is 8.2 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 1.3555 Writing output data file PSI.save/ phonons bravais-lattice index = 2 lattice parameter (alat) = 10.6000 a.u. unit-cell volume = 296.6376 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 81.0000 Ry charge density cut-off = 324.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = PBESOL ( 1 4 10 8 0 0) celldm(1)= 10.58674 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.4994 0.0000 0.4994 ) a(2) = ( 0.0000 0.4994 0.4994 ) a(3) = ( -0.4994 0.4994 -0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0013 -1.0013 1.0013 ) b(2) = ( 1.0013 1.0013 1.0013 ) b(3) = ( -1.0013 1.0013 -1.0013 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Na 22.9898 tau( 1) = ( 0.00000 0.00000 -0.00000 ) 2 Cl 35.4500 tau( 2) = ( -0.49937 0.49937 0.49937 ) Computing dynamical matrix for q = ( -0.2503132 0.2503132 -0.2503132 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 922.1403 ( 911 G-vectors) FFT grid: ( 45, 45, 45) number of k points= 240 PseudoPot. # 1 for Na read from file: /deac/phy/natalieGrp/natalie/wfurc9/EL7/QE/Downloadedpseudos/Na_ONCV_PBEsol-1.0.upf MD5 check sum: a4ba7616389e28fd64bb49e8d92a518b Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2016 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 PseudoPot. # 2 for Cl read from file: /deac/phy/natalieGrp/natalie/wfurc9/EL7/QE/Downloadedpseudos/Cl.pbesol-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b65fa97df252e4ab2da5fa5d6efe006c Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079 Using radial grid of 1157 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients Mode symmetry, C_3v (3m) point group: Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 1 modes -A_1 L_1 To be done Representation 3 2 modes -E L_3 To be done Representation 4 2 modes -E L_3 To be done Alpha used in Ewald sum = 2.8000 PHONON : 53.87s CPU 57.18s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 59.4 secs av.it.: 7.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.064E-05 iter # 2 total cpu time : 62.1 secs av.it.: 10.2 thresh= 7.787E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.498E-05 iter # 3 total cpu time : 64.7 secs av.it.: 9.0 thresh= 5.914E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.304E-07 iter # 4 total cpu time : 67.3 secs av.it.: 9.3 thresh= 9.646E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.282E-08 iter # 5 total cpu time : 69.8 secs av.it.: 8.9 thresh= 1.511E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.374E-10 iter # 6 total cpu time : 72.5 secs av.it.: 10.3 thresh= 1.172E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.504E-11 iter # 7 total cpu time : 75.1 secs av.it.: 9.6 thresh= 8.064E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.712E-14 iter # 8 total cpu time : 77.9 secs av.it.: 10.2 thresh= 3.116E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.443E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 79.9 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.735E-05 iter # 2 total cpu time : 82.6 secs av.it.: 9.6 thresh= 8.795E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.040E-04 iter # 3 total cpu time : 85.0 secs av.it.: 8.9 thresh= 1.020E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.517E-08 iter # 4 total cpu time : 87.7 secs av.it.: 9.5 thresh= 2.742E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.711E-09 iter # 5 total cpu time : 90.4 secs av.it.: 9.6 thresh= 6.092E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.154E-10 ------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code. Per user-direction, the job has been aborted. -------------------------------------------------------