TACC: Starting up job 3103615 TACC: Starting parallel tasks... Program PWSCF v.7.5 starts on 24Apr2026 at 5:18:39 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 128 processors MPI processes distributed on 1 nodes 230276 MiB available memory on the printing compute node when the environment starts Reading input from scf.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 4 K-points division: npool = 8 R & G space division: proc/nbgrp/npool/nimage = 16 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 366 366 99 23637 23637 3347 Max 367 367 100 23639 23639 3350 Sum 5859 5859 1585 378207 378207 53567 Using Slab Decomposition bravais-lattice index = 0 lattice parameter (alat) = 11.1614 a.u. unit-cell volume = 1262.6319 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 76.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 170.0000 Ry charge density cutoff = 680.0000 Ry scf convergence threshold = 1.0E-10 mixing beta = 0.4000 number of iterations used = 8 plain mixing Exchange-correlation= SLA PW NOGX NOGC ( 1 4 0 0 0 0 0) Noncollinear calculation without spin-orbit celldm(1)= 11.161437 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) = ( 0.999997 0.002457 -0.000027 ) a(2) = ( -0.497866 -0.868260 -0.001818 ) a(3) = ( -0.329545 0.001378 -1.047308 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.001404 -0.573550 -0.315855 ) b(2) = ( 0.002834 -1.153349 -0.002409 ) b(3) = ( -0.000031 0.002017 -0.954816 ) PseudoPot. # 1 for Mn read from file: ./Mn.upf MD5 check sum: 9aa759700ec57c76f31501e1d7bd4638 Pseudo is Norm-conserving + core correction, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1430 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 PseudoPot. # 2 for Mn read from file: ./Mn.upf MD5 check sum: 9aa759700ec57c76f31501e1d7bd4638 Pseudo is Norm-conserving + core correction, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1430 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 PseudoPot. # 3 for P read from file: ./P.upf MD5 check sum: d3056591dd67dc08dea8f764e3c1454e Pseudo is Norm-conserving + core correction, Zval = 5.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1298 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 PseudoPot. # 4 for S read from file: ./S.upf MD5 check sum: cfbafe2d9696d3a6dba9d1b50753f7f7 Pseudo is Norm-conserving + core correction, Zval = 6.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1132 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 atomic species valence mass pseudopotential Mn1 15.00 54.93805 Mn( 1.00) Mn2 15.00 54.93805 Mn( 1.00) P 5.00 30.97376 P ( 1.00) S 6.00 32.06000 S ( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Mn1 tau( 1) = ( 0.5007134 -0.2896371 -0.0006267 ) 2 P tau( 2) = ( -0.4974975 -0.8678662 -0.1874131 ) 3 S tau( 3) = ( 0.6688253 0.0022175 -0.2716142 ) 4 S tau( 4) = ( -0.3336892 -0.5809584 -0.2766238 ) 5 S tau( 5) = ( 0.1655859 -0.2853238 -0.2760171 ) 6 S tau( 6) = ( 0.0070004 -0.5791015 -0.7731360 ) 7 S tau( 7) = ( 0.5062755 -0.2834668 -0.7725294 ) 8 S tau( 8) = ( -0.4962390 -0.8666428 -0.7775389 ) 9 P tau( 9) = ( 0.6700838 0.0034410 -0.8617400 ) 10 Mn2 tau( 10) = ( -0.3281270 -0.5747882 -1.0485264 ) ------------------------------------------------- Parameters for Dispersion (Grimme-D2) Correction: ------------------------------------------------- atom VdW radius C_6 Mn1 2.952 374.666 Mn2 2.952 374.666 P 3.222 271.980 S 3.180 193.230 number of k points= 216 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 378207 G-vectors FFT dimensions: ( 96, 96, 108) Estimated max dynamical RAM per process > 282.57 MB Estimated total dynamical RAM > 32.80 GB Generating pointlists ... new r_m : 0.1783 (alat units) 1.9903 (a.u.) for type 1 new r_m : 0.1783 (alat units) 1.9903 (a.u.) for type 2 new r_m : 0.1412 (alat units) 1.5756 (a.u.) for type 3 new r_m : 0.1412 (alat units) 1.5756 (a.u.) for type 4 Initial potential from superposition of free atoms starting charge 75.9987, renormalised to 76.0000 ============================================================================== atom number 1 relative position : 0.5007 -0.2896 -0.0006 charge : 13.179712 (integrated on a sphere of radius 0.178) magnetization : 10.339636 0.000000 0.000000 magnetization/charge: 0.784512 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 10.339636 90.000000 0.000000 ============================================================================== ============================================================================== atom number 2 relative position : -0.4975 -0.8679 -0.1874 charge : 2.100955 (integrated on a sphere of radius 0.141) magnetization : -0.000000 0.000000 0.000000 magnetization/charge: -0.000000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 90.000000 180.000000 ============================================================================== ============================================================================== atom number 3 relative position : 0.6688 0.0022 -0.2716 charge : 2.924742 (integrated on a sphere of radius 0.141) magnetization : -0.000000 0.000000 0.000000 magnetization/charge: -0.000000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 90.000000 180.000000 ============================================================================== ============================================================================== atom number 4 relative position : -0.3337 -0.5810 -0.2766 charge : 2.923749 (integrated on a sphere of radius 0.141) magnetization : 0.000236 0.000000 0.000000 magnetization/charge: 0.000081 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000236 90.000000 0.000000 ============================================================================== ============================================================================== atom number 5 relative position : 0.1656 -0.2853 -0.2760 charge : 2.923749 (integrated on a sphere of radius 0.141) magnetization : -0.000236 0.000000 0.000000 magnetization/charge: -0.000081 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000236 90.000000 180.000000 ============================================================================== ============================================================================== atom number 6 relative position : 0.0070 -0.5791 -0.7731 charge : 2.923749 (integrated on a sphere of radius 0.141) magnetization : 0.000236 0.000000 0.000000 magnetization/charge: 0.000081 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000236 90.000000 0.000000 ============================================================================== ============================================================================== atom number 7 relative position : 0.5063 -0.2835 -0.7725 charge : 2.923749 (integrated on a sphere of radius 0.141) magnetization : -0.000236 0.000000 0.000000 magnetization/charge: -0.000081 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000236 90.000000 180.000000 ============================================================================== ============================================================================== atom number 8 relative position : -0.4962 -0.8666 -0.7775 charge : 2.924742 (integrated on a sphere of radius 0.141) magnetization : 0.000000 0.000000 0.000000 magnetization/charge: 0.000000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 90.000000 0.000000 ============================================================================== ============================================================================== atom number 9 relative position : 0.6701 0.0034 -0.8617 charge : 2.100955 (integrated on a sphere of radius 0.141) magnetization : 0.000000 0.000000 0.000000 magnetization/charge: 0.000000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 90.000000 0.000000 ============================================================================== ============================================================================== atom number 10 relative position : -0.3281 -0.5748 -1.0485 charge : 13.179712 (integrated on a sphere of radius 0.178) magnetization : -10.339636 0.000000 0.000000 magnetization/charge: -0.784512 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 10.339636 90.000000 180.000000 ============================================================================== Starting wfcs are 104 randomized atomic wfcs total cpu time spent up to now is 21.0 secs Self-consistent Calculation iteration # 1 ecut= 170.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 70.1 secs total energy = -598.18829625 Ry estimated scf accuracy < 2.90013739 Ry total magnetization = -0.00 -0.00 -0.00 Bohr mag/cell absolute magnetization = 9.89 Bohr mag/cell iteration # 2 ecut= 170.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.82E-03, avg # of iterations = 1.9 total cpu time spent up to now is 108.9 secs total energy = -598.81712791 Ry estimated scf accuracy < 1.07127926 Ry total magnetization = -0.00 -0.00 -0.00 Bohr mag/cell absolute magnetization = 9.76 Bohr mag/cell iteration # 3 ecut= 170.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 2.0 total cpu time spent up to now is 148.7 secs total energy = -598.94872308 Ry estimated scf accuracy < 0.16045369 Ry total magnetization = 0.00 -0.00 0.00 Bohr mag/cell absolute magnetization = 9.57 Bohr mag/cell iteration # 4 ecut= 170.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 8.3 total cpu time spent up to now is 221.0 secs total energy = -599.00620700 Ry estimated scf accuracy < 0.09340186 Ry total magnetization = 0.00 -0.00 -0.00 Bohr mag/cell absolute magnetization = 8.88 Bohr mag/cell iteration # 5 ecut= 170.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 2.0 total cpu time spent up to now is 262.3 secs total energy = -598.99581816 Ry estimated scf accuracy < 0.03007784 Ry total magnetization = -0.00 -0.00 -0.00 Bohr mag/cell absolute magnetization = 8.84 Bohr mag/cell iteration # 6 ecut= 170.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.96E-05, avg # of iterations = 7.8 total cpu time spent up to now is 341.3 secs total energy = -598.99261595 Ry estimated scf accuracy < 0.09292768 Ry total magnetization = 0.00 -0.00 0.00 Bohr mag/cell absolute magnetization = 8.80 Bohr mag/cell iteration # 7 ecut= 170.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.96E-05, avg # of iterations = 7.0 total cpu time spent up to now is 410.9 secs total energy = -599.01393195 Ry estimated scf accuracy < 0.00611088 Ry total magnetization = 0.00 -0.00 0.00 Bohr mag/cell absolute magnetization = 8.79 Bohr mag/cell iteration # 8 ecut= 170.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 8.04E-06, avg # of iterations = 5.0 total cpu time spent up to now is 463.1 secs total energy = -599.01478217 Ry estimated scf accuracy < 0.00119832 Ry total magnetization = 0.00 -0.00 0.00 Bohr mag/cell absolute magnetization = 8.78 Bohr mag/cell iteration # 9 ecut= 170.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 7.5 total cpu time spent up to now is 531.1 secs total energy = -599.01526235 Ry estimated scf accuracy < 0.00004020 Ry total magnetization = 0.00 -0.00 0.00 Bohr mag/cell absolute magnetization = 8.77 Bohr mag/cell iteration # 10 ecut= 170.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 5.29E-08, avg # of iterations = 14.3 total cpu time spent up to now is 630.4 secs total energy = -599.01533206 Ry estimated scf accuracy < 0.00000865 Ry total magnetization = 0.00 -0.00 0.00 Bohr mag/cell absolute magnetization = 8.77 Bohr mag/cell iteration # 11 ecut= 170.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 6.8 total cpu time spent up to now is 692.8 secs total energy = -599.01533535 Ry estimated scf accuracy < 0.00000163 Ry total magnetization = -0.00 -0.00 0.00 Bohr mag/cell absolute magnetization = 8.77 Bohr mag/cell iteration # 12 ecut= 170.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 12.5 total cpu time spent up to now is 790.0 secs total energy = -599.01532852 Ry estimated scf accuracy < 0.00002372 Ry total magnetization = -0.00 -0.00 0.00 Bohr mag/cell absolute magnetization = 8.77 Bohr mag/cell iteration # 13 ecut= 170.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 13.8 total cpu time spent up to now is 901.2 secs total energy = -599.01533454 Ry estimated scf accuracy < 0.00000594 Ry total magnetization = 0.00 -0.00 0.00 Bohr mag/cell absolute magnetization = 8.76 Bohr mag/cell iteration # 14 ecut= 170.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 5.0 total cpu time spent up to now is 957.8 secs total energy = -599.01533492 Ry estimated scf accuracy < 0.00000043 Ry total magnetization = 0.00 -0.00 0.00 Bohr mag/cell absolute magnetization = 8.76 Bohr mag/cell iteration # 15 ecut= 170.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 5.68E-10, avg # of iterations = 7.6 total cpu time spent up to now is 1031.6 secs total energy = -599.01533511 Ry estimated scf accuracy < 0.00000024 Ry total magnetization = 0.00 -0.00 0.00 Bohr mag/cell absolute magnetization = 8.76 Bohr mag/cell iteration # 16 ecut= 170.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.21E-10, avg # of iterations = 2.8 total cpu time spent up to now is 1077.2 secs total energy = -599.01533513 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 0.00 -0.00 0.00 Bohr mag/cell absolute magnetization = 8.76 Bohr mag/cell iteration # 17 ecut= 170.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.69E-11, avg # of iterations = 11.1 total cpu time spent up to now is 1150.3 secs total energy = -599.01533515 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 0.00 -0.00 0.00 Bohr mag/cell absolute magnetization = 8.76 Bohr mag/cell iteration # 18 ecut= 170.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.89E-12, avg # of iterations = 12.7 total cpu time spent up to now is 1237.1 secs total energy = -599.01533515 Ry estimated scf accuracy < 2.3E-09 Ry total magnetization = 0.00 -0.00 0.00 Bohr mag/cell absolute magnetization = 8.76 Bohr mag/cell iteration # 19 ecut= 170.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.89E-12, avg # of iterations = 1.0 total cpu time spent up to now is 1271.8 secs total energy = -599.01533515 Ry estimated scf accuracy < 2.3E-09 Ry total magnetization = 0.00 -0.00 0.00 Bohr mag/cell absolute magnetization = 8.76 Bohr mag/cell iteration # 20 ecut= 170.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.89E-12, avg # of iterations = 1.0 total cpu time spent up to now is 1306.6 secs total energy = -599.01533515 Ry estimated scf accuracy < 2.0E-09 Ry total magnetization = 0.00 -0.00 0.00 Bohr mag/cell absolute magnetization = 8.76 Bohr mag/cell iteration # 21 ecut= 170.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.89E-12, avg # of iterations = 2.3 total cpu time spent up to now is 1347.9 secs total energy = -599.01533515 Ry estimated scf accuracy < 9.0E-10 Ry total magnetization = 0.00 -0.00 0.00 Bohr mag/cell absolute magnetization = 8.76 Bohr mag/cell iteration # 22 ecut= 170.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.19E-12, avg # of iterations = 2.0 total cpu time spent up to now is 1386.9 secs total energy = -599.01533515 Ry estimated scf accuracy < 5.3E-10 Ry total magnetization = 0.00 -0.00 0.00 Bohr mag/cell absolute magnetization = 8.76 Bohr mag/cell iteration # 23 ecut= 170.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 6.96E-13, avg # of iterations = 6.8 total cpu time spent up to now is 1454.2 secs total energy = -599.01533515 Ry estimated scf accuracy < 1.2E-10 Ry total magnetization = 0.00 -0.00 0.00 Bohr mag/cell absolute magnetization = 8.76 Bohr mag/cell iteration # 24 ecut= 170.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.63E-13, avg # of iterations = 7.7 ============================================================================== atom number 1 relative position : 0.5007 -0.2896 -0.0006 charge : 13.189256 (integrated on a sphere of radius 0.178) magnetization : 3.995377 -0.000137 0.000092 magnetization/charge: 0.302927 -0.000010 0.000007 polar coord.: r, theta, phi [deg] : 3.995377 89.998687 -0.001971 ============================================================================== ============================================================================== atom number 2 relative position : -0.4975 -0.8679 -0.1874 charge : 2.028118 (integrated on a sphere of radius 0.141) magnetization : -0.000001 -0.000001 0.000001 magnetization/charge: -0.000000 -0.000000 0.000001 polar coord.: r, theta, phi [deg] : 0.000001 43.317081 -123.780174 ============================================================================== ============================================================================== atom number 3 relative position : 0.6688 0.0022 -0.2716 charge : 2.973286 (integrated on a sphere of radius 0.141) magnetization : 0.000002 -0.000002 0.000002 magnetization/charge: 0.000001 -0.000001 0.000001 polar coord.: r, theta, phi [deg] : 0.000003 51.693553 -42.481985 ============================================================================== ============================================================================== atom number 4 relative position : -0.3337 -0.5810 -0.2766 charge : 2.970455 (integrated on a sphere of radius 0.141) magnetization : 0.000060 -0.000001 0.000002 magnetization/charge: 0.000020 -0.000001 0.000001 polar coord.: r, theta, phi [deg] : 0.000060 88.187847 -1.419948 ============================================================================== ============================================================================== atom number 5 relative position : 0.1656 -0.2853 -0.2760 charge : 2.970455 (integrated on a sphere of radius 0.141) magnetization : -0.000062 -0.000002 0.000002 magnetization/charge: -0.000021 -0.000001 0.000001 polar coord.: r, theta, phi [deg] : 0.000062 88.245482 -178.591093 ============================================================================== ============================================================================== atom number 6 relative position : 0.0070 -0.5791 -0.7731 charge : 2.970455 (integrated on a sphere of radius 0.141) magnetization : 0.000062 -0.000001 0.000002 magnetization/charge: 0.000021 -0.000001 0.000001 polar coord.: r, theta, phi [deg] : 0.000062 88.272762 -1.386831 ============================================================================== ============================================================================== atom number 7 relative position : 0.5063 -0.2835 -0.7725 charge : 2.970455 (integrated on a sphere of radius 0.141) magnetization : -0.000060 -0.000001 0.000002 magnetization/charge: -0.000020 -0.000001 0.000001 polar coord.: r, theta, phi [deg] : 0.000060 88.206089 -178.572835 ============================================================================== ============================================================================== atom number 8 relative position : -0.4962 -0.8666 -0.7775 charge : 2.973286 (integrated on a sphere of radius 0.141) magnetization : -0.000002 -0.000002 0.000002 magnetization/charge: -0.000001 -0.000001 0.000001 polar coord.: r, theta, phi [deg] : 0.000003 48.831482 -134.977844 ============================================================================== ============================================================================== atom number 9 relative position : 0.6701 0.0034 -0.8617 charge : 2.028118 (integrated on a sphere of radius 0.141) magnetization : 0.000000 -0.000001 0.000001 magnetization/charge: 0.000000 -0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000001 42.303779 -60.925429 ============================================================================== ============================================================================== atom number 10 relative position : -0.3281 -0.5748 -1.0485 charge : 13.189253 (integrated on a sphere of radius 0.178) magnetization : -3.995377 -0.000058 0.000155 magnetization/charge: -0.302927 -0.000004 0.000012 polar coord.: r, theta, phi [deg] : 3.995377 89.997781 -179.999165 ============================================================================== total cpu time spent up to now is 1516.8 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 7.5806 ! total energy = -599.01533515 Ry estimated scf accuracy < 1.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -358.71431324 Ry hartree contribution = 210.27402995 Ry xc contribution = -120.82681573 Ry ewald contribution = -329.59912489 Ry Dispersion Correction = -0.14911124 Ry total magnetization = 0.00 -0.00 0.00 Bohr mag/cell absolute magnetization = 8.76 Bohr mag/cell convergence has been achieved in 24 iterations Writing all to output data dir ./tmp/MnPS3.save/ : XML data file, charge density, pseudopotentials, collected wavefunctions init_run : 17.80s CPU 19.01s WALL ( 1 calls) electrons : 1478.52s CPU 1496.72s WALL ( 1 calls) Called by init_run: wfcinit : 17.02s CPU 17.77s WALL ( 1 calls) potinit : 0.03s CPU 0.07s WALL ( 1 calls) hinit0 : 0.64s CPU 1.05s WALL ( 1 calls) Called by electrons: c_bands : 1353.88s CPU 1369.05s WALL ( 24 calls) sum_band : 122.53s CPU 124.49s WALL ( 24 calls) v_of_rho : 0.37s CPU 0.38s WALL ( 25 calls) mix_rho : 1.11s CPU 1.19s WALL ( 24 calls) energy_londo : 0.03s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 16.77s CPU 17.01s WALL ( 1323 calls) cegterg : 1170.21s CPU 1181.68s WALL ( 648 calls) Called by *egterg: cdiaghg : 35.06s CPU 35.34s WALL ( 4596 calls) h_psi : 766.18s CPU 774.64s WALL ( 4623 calls) g_psi : 2.49s CPU 2.52s WALL ( 3948 calls) Called by h_psi: h_psi:calbec : 110.69s CPU 111.72s WALL ( 4623 calls) vloc_psi : 530.30s CPU 536.35s WALL ( 4623 calls) 0.00s GPU ( 4623 calls) add_vuspsi : 112.63s CPU 113.43s WALL ( 4623 calls) General routines calbec : 110.66s CPU 111.70s WALL ( 4623 calls) fft : 0.86s CPU 1.26s WALL ( 219 calls) ffts : 0.13s CPU 0.14s WALL ( 96 calls) fftw : 522.06s CPU 527.63s WALL ( 726852 calls) Parallel routines PWSCF : 24m58.02s CPU 25m26.11s WALL This run was terminated on: 5:44: 5 24Apr2026 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= TACC: Shutdown complete. Exiting.