Program PHONON v.7.1 starts on 25Oct2022 at 16: 8:21 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); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); 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 106637 MiB available memory on the printing compute node when the environment starts Reading input from PSI.phG.in Reading xml data from directory: /scratch/1813174/PSI.save/ IMPORTANT: XC functional enforced from input : Exchange-correlation= PBESOL ( 1 4 10 8 0 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 Using Slab Decomposition Check: negative core charge= -0.000001 Reading collected, re-writing distributed wavefunctions 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 -0.250356838 0.250356838 -0.250356838 3 0.500713676 -0.500713676 0.500713676 4 0.000000000 0.500713676 0.000000000 5 0.751070515 -0.250356838 0.751070515 6 0.500713676 0.000000000 0.500713676 7 0.000000000 -1.001427353 0.000000000 8 -0.500713676 -1.001427353 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 = 296.4826 (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 0) celldm(1)= 10.58489 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) = ( -0.4993 0.0000 0.4993 ) a(2) = ( -0.0000 0.4993 0.4993 ) a(3) = ( -0.4993 0.4993 -0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0014 -1.0014 1.0014 ) b(2) = ( 1.0014 1.0014 1.0014 ) b(3) = ( -1.0014 1.0014 -1.0014 ) 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) = ( -0.49929 0.49929 0.49929 ) 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 - To be done Representation 2 3 modes - To be done Alpha used in Ewald sum = 2.8000 PHONON : 0.48s CPU 0.55s WALL Electric Fields Calculation iter # 1 total cpu time : 4.8 secs av.it.: 5.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.575E-08 iter # 2 total cpu time : 6.8 secs av.it.: 11.5 thresh= 1.605E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.422E-09 iter # 3 total cpu time : 8.9 secs av.it.: 11.5 thresh= 5.849E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.545E-10 iter # 4 total cpu time : 10.8 secs av.it.: 10.9 thresh= 1.243E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.845E-13 iter # 5 total cpu time : 12.9 secs av.it.: 11.5 thresh= 5.334E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.073E-14 iter # 6 total cpu time : 14.9 secs av.it.: 11.4 thresh= 1.036E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.472E-17 End of electric fields calculation Dielectric constant in cartesian axis ( 2.586315878 0.000000000 -0.000000000 ) ( 0.000000000 2.586315878 -0.000000000 ) ( -0.000000000 -0.000000000 2.586315878 ) Effective charges (d Force / dE) in cartesian axis without acoustic sum rule applied (asr) atom 1 Na Mean Z*: 1.09418 Ex ( 1.09418 -0.00000 0.00000 ) Ey ( -0.00000 1.09418 -0.00000 ) Ez ( 0.00000 0.00000 1.09418 ) atom 2 Cl Mean Z*: -1.09460 Ex ( -1.09460 -0.00000 0.00000 ) Ey ( -0.00000 -1.09460 -0.00000 ) Ez ( 0.00000 -0.00000 -1.09460 ) Effective charges Sum: Mean: -0.00042 -0.00042 -0.00000 0.00000 -0.00000 -0.00042 -0.00000 0.00000 -0.00000 -0.00042 Effective charges (d Force / dE) in cartesian axis with asr applied: atom 1 Na Mean Z*: 1.09439 E*x ( 1.09439 0.00000 -0.00000 ) E*y ( 0.00000 1.09439 0.00000 ) E*z ( 0.00000 0.00000 1.09439 ) atom 2 Cl Mean Z*: -1.09439 E*x ( -1.09439 -0.00000 0.00000 ) E*y ( -0.00000 -1.09439 -0.00000 ) E*z ( -0.00000 -0.00000 -1.09439 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 17.4 secs av.it.: 5.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.109E-07 iter # 2 total cpu time : 19.7 secs av.it.: 11.8 thresh= 3.330E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.214E-08 iter # 3 total cpu time : 22.0 secs av.it.: 11.8 thresh= 1.102E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.352E-10 iter # 4 total cpu time : 24.2 secs av.it.: 11.8 thresh= 1.163E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.042E-13 iter # 5 total cpu time : 26.5 secs av.it.: 11.7 thresh= 8.968E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.723E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 28.4 secs av.it.: 7.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.283E-07 iter # 2 total cpu time : 30.7 secs av.it.: 12.2 thresh= 6.545E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.580E-09 iter # 3 total cpu time : 33.0 secs av.it.: 12.0 thresh= 6.767E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.729E-10 iter # 4 total cpu time : 35.4 secs av.it.: 11.9 thresh= 2.394E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.754E-11 iter # 5 total cpu time : 37.6 secs av.it.: 11.6 thresh= 4.188E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.045E-14 iter # 6 total cpu time : 40.0 secs av.it.: 12.7 thresh= 1.745E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.016E-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 ( 2.586315878 0.000000000 -0.000000000 ) ( 0.000000000 2.586315878 -0.000000000 ) ( -0.000000000 -0.000000000 2.586315878 ) Effective charges (d Force / dE) in cartesian axis without acoustic sum rule applied (asr) atom 1 Na Mean Z*: 1.09418 Ex ( 1.09418 -0.00000 0.00000 ) Ey ( -0.00000 1.09418 -0.00000 ) Ez ( 0.00000 0.00000 1.09418 ) atom 2 Cl Mean Z*: -1.09460 Ex ( -1.09460 -0.00000 0.00000 ) Ey ( -0.00000 -1.09460 -0.00000 ) Ez ( 0.00000 -0.00000 -1.09460 ) Effective charges Sum: Mean: -0.00042 -0.00042 -0.00000 0.00000 -0.00000 -0.00042 -0.00000 0.00000 -0.00000 -0.00042 Effective charges (d Force / dE) in cartesian axis with asr applied: atom 1 Na Mean Z*: 1.09439 E*x ( 1.09439 0.00000 -0.00000 ) E*y ( 0.00000 1.09439 0.00000 ) E*z ( 0.00000 0.00000 1.09439 ) atom 2 Cl Mean Z*: -1.09439 E*x ( -1.09439 -0.00000 0.00000 ) E*y ( -0.00000 -1.09439 -0.00000 ) E*z ( -0.00000 -0.00000 -1.09439 ) Effective charges (d P / du) in cartesian axis atom 1 Na Px ( 1.09421 -0.00000 0.00000 ) Py ( -0.00000 1.09421 -0.00000 ) Pz ( 0.00000 0.00000 1.09421 ) atom 2 Cl Px ( -1.09434 -0.00000 0.00000 ) Py ( -0.00000 -1.09434 -0.00000 ) Pz ( 0.00000 -0.00000 -1.09434 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.118048 [THz] = 3.937651 [cm-1] freq ( 2) = 0.118048 [THz] = 3.937651 [cm-1] freq ( 3) = 0.118048 [THz] = 3.937651 [cm-1] freq ( 4) = 5.034138 [THz] = 167.920755 [cm-1] freq ( 5) = 5.034138 [THz] = 167.920755 [cm-1] freq ( 6) = 5.034138 [THz] = 167.920755 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: freq ( 1- 3) = 3.9 [cm-1] --> T_1u G_15 G_4- I freq ( 4- 6) = 167.9 [cm-1] --> T_1u G_15 G_4- I Calculation of q = -0.2503568 0.2503568 -0.2503568 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 5* 5 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 Using Slab Decomposition Title: phonons bravais-lattice index = 2 lattice parameter (alat) = 10.6000 a.u. unit-cell volume = 296.4826 (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 0) celldm(1)= 10.584892 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) = ( -0.499287 0.000000 0.499287 ) a(2) = ( -0.000000 0.499287 0.499287 ) a(3) = ( -0.499287 0.499287 -0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.001427 -1.001427 1.001427 ) b(2) = ( 1.001427 1.001427 1.001427 ) b(3) = ( -1.001427 1.001427 -1.001427 ) 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) = ( -0.4992873 0.4992873 0.4992873 ) 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 > 6.30 MB Estimated total dynamical RAM > 201.72 MB Check: negative core charge= -0.000001 The potential is recalculated from file : /scratch/1813174/_ph0/PSI.save/charge-density Starting wfcs are 9 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (25): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (25): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (25): problems computing cholesky 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