Program PWSCF v.6.4.1 starts on 9Nov2019 at 22: 5:43 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 60 processors MPI processes distributed on 4 nodes R & G space division: proc/nbgrp/npool/nimage = 60 Waiting for input... Reading input from standard input Warning: card &IONS ignored Warning: card ION_DYNAMICS = 'BFGS' ignored Warning: card / ignored 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) = 3 file Ti.pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3D renormalized gamma-point specific algorithms are used 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 380 190 46 43484 15366 1910 Max 382 192 48 43506 15384 1928 Sum 22901 11449 2869 2609847 922329 115313 bravais-lattice index = 1 lattice parameter (alat) = 30.0000 a.u. unit-cell volume = 27000.0000 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 12.00 (up: 7.00, down: 5.00) number of Kohn-Sham states= 100 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-07 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 30.000000 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) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Ti read from file: /work/shared/s-tih/pseudo/Ti.pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e281089c08e14b8efcf92e44a67ada65 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.6.2.2 Using radial grid of 1177 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 Ti 12.00 47.86700 Ti( 1.00) Starting magnetic structure atomic species magnetization Ti 0.000 No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class and the name of the first element: E 1 identity Cartesian axes site n. atom positions (alat units) 1 Ti tau( 1) = ( 0.5000000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ti tau( 1) = ( 0.5000000 0.5000000 0.5000000 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 Dense grid: 1304924 G-vectors FFT dimensions: ( 180, 180, 180) Smooth grid: 461165 G-vectors FFT dimensions: ( 125, 125, 125) Dynamical RAM for wfc: 1.47 MB Dynamical RAM for wfc (w. buffer): 4.40 MB Dynamical RAM for str. fact: 0.33 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 0.26 MB Dynamical RAM for qrad: 6.85 MB Dynamical RAM for rho,v,vnew: 6.44 MB Dynamical RAM for rhoin: 2.15 MB Dynamical RAM for rho*nmix: 10.62 MB Dynamical RAM for G-vectors: 1.30 MB Dynamical RAM for h,s,v(r/c): 0.01 MB Dynamical RAM for : 0.01 MB Dynamical RAM for wfcinit/wfcrot: 3.16 MB Dynamical RAM for addusdens: 62.39 MB Estimated static dynamical RAM per process > 37.46 MB Estimated max dynamical RAM per process > 99.85 MB Estimated total dynamical RAM > 5.85 GB Generating pointlists ... new r_m : 0.4125 (alat units) 12.3750 (a.u.) for type 1 Initial potential from superposition of free atoms starting charge 11.99852, renormalised to 12.00000 negative rho (up, down): 1.608E-02 0.000E+00 Starting wfcs are 10 randomized atomic wfcs + 90 random wfcs total cpu time spent up to now is 5.1 secs Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta= 0.30 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 10.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold CG style diagonalization ethr = 8.59E-04, avg # of iterations = 3.6 negative rho (up, down): 1.611E-02 3.330E-02 total cpu time spent up to now is 20.6 secs total energy = -119.28045823 Ry Harris-Foulkes estimate = -119.24134800 Ry estimated scf accuracy < 0.10277696 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.01 Bohr mag/cell iteration # 2 ecut= 40.00 Ry beta= 0.30 CG style diagonalization ethr = 8.56E-04, avg # of iterations = 3.0 negative rho (up, down): 1.795E-02 1.613E-01 total cpu time spent up to now is 24.4 secs total energy = -119.30736544 Ry Harris-Foulkes estimate = -119.28715474 Ry estimated scf accuracy < 0.05578812 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.02 Bohr mag/cell iteration # 3 ecut= 40.00 Ry beta= 0.30 CG style diagonalization ethr = 4.65E-04, avg # of iterations = 3.0 negative rho (up, down): 2.999E-02 3.185E-01 total cpu time spent up to now is 28.2 secs total energy = -119.32918647 Ry Harris-Foulkes estimate = -119.30828350 Ry estimated scf accuracy < 0.03042467 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.04 Bohr mag/cell iteration # 4 ecut= 40.00 Ry beta= 0.30 CG style diagonalization ethr = 2.54E-04, avg # of iterations = 3.1 negative rho (up, down): 6.191E-02 4.055E-01 total cpu time spent up to now is 32.1 secs total energy = -119.33339981 Ry Harris-Foulkes estimate = -119.32988959 Ry estimated scf accuracy < 0.00710890 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.07 Bohr mag/cell iteration # 5 ecut= 40.00 Ry beta= 0.30 CG style diagonalization ethr = 5.92E-05, avg # of iterations = 3.4 negative rho (up, down): 4.414E-02 3.837E-01 total cpu time spent up to now is 36.4 secs total energy = -119.33558544 Ry Harris-Foulkes estimate = -119.33405707 Ry estimated scf accuracy < 0.00031503 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.12 Bohr mag/cell iteration # 6 ecut= 40.00 Ry beta= 0.30 CG style diagonalization ethr = 2.63E-06, avg # of iterations = 4.9 negative rho (up, down): 3.253E-02 3.363E-01 total cpu time spent up to now is 42.0 secs total energy = -119.33713061 Ry Harris-Foulkes estimate = -119.33587637 Ry estimated scf accuracy < 0.00024557 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.17 Bohr mag/cell iteration # 7 ecut= 40.00 Ry beta= 0.30 CG style diagonalization ethr = 2.05E-06, avg # of iterations = 3.1 negative rho (up, down): 2.465E-02 3.034E-01 total cpu time spent up to now is 45.9 secs total energy = -119.33839399 Ry Harris-Foulkes estimate = -119.33715972 Ry estimated scf accuracy < 0.00022385 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.19 Bohr mag/cell iteration # 8 ecut= 40.00 Ry beta= 0.30 CG style diagonalization ethr = 1.87E-06, avg # of iterations = 3.1 negative rho (up, down): 2.042E-02 2.582E-01 total cpu time spent up to now is 49.9 secs total energy = -119.33914148 Ry Harris-Foulkes estimate = -119.33857333 Ry estimated scf accuracy < 0.00013009 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.23 Bohr mag/cell iteration # 9 ecut= 40.00 Ry beta= 0.30 CG style diagonalization ethr = 1.08E-06, avg # of iterations = 3.1 negative rho (up, down): 1.908E-02 2.530E-01 total cpu time spent up to now is 53.8 secs total energy = -119.33956209 Ry Harris-Foulkes estimate = -119.33922115 Ry estimated scf accuracy < 0.00010350 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.25 Bohr mag/cell iteration # 10 ecut= 40.00 Ry beta= 0.30 CG style diagonalization ethr = 8.63E-07, avg # of iterations = 3.1 negative rho (up, down): 1.736E-02 1.730E-01 total cpu time spent up to now is 57.7 secs total energy = -119.33981728 Ry Harris-Foulkes estimate = -119.33978692 Ry estimated scf accuracy < 0.00010644 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.30 Bohr mag/cell iteration # 11 ecut= 40.00 Ry beta= 0.30 CG style diagonalization ethr = 8.63E-07, avg # of iterations = 3.0 negative rho (up, down): 1.916E-02 2.062E-01 total cpu time spent up to now is 61.6 secs total energy = -119.33985966 Ry Harris-Foulkes estimate = -119.33982541 Ry estimated scf accuracy < 0.00007045 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.29 Bohr mag/cell iteration # 12 ecut= 40.00 Ry beta= 0.30 CG style diagonalization ethr = 5.87E-07, avg # of iterations = 3.1 negative rho (up, down): 1.822E-02 1.794E-01 total cpu time spent up to now is 65.5 secs total energy = -119.34034356 Ry Harris-Foulkes estimate = -119.34020993 Ry estimated scf accuracy < 0.00014544 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 13 ecut= 40.00 Ry beta= 0.30 CG style diagonalization ethr = 5.87E-07, avg # of iterations = 3.0 negative rho (up, down): 1.805E-02 1.791E-01 total cpu time spent up to now is 69.4 secs total energy = -119.34038189 Ry Harris-Foulkes estimate = -119.34036485 Ry estimated scf accuracy < 0.00009760 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.36 Bohr mag/cell iteration # 14 ecut= 40.00 Ry beta= 0.30 CG style diagonalization ethr = 5.87E-07, avg # of iterations = 3.0 negative rho (up, down): 2.078E-02 2.521E-01 total cpu time spent up to now is 73.3 secs total energy = -119.34020179 Ry Harris-Foulkes estimate = -119.34047000 Ry estimated scf accuracy < 0.00016479 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.36 Bohr mag/cell iteration # 15 ecut= 40.00 Ry beta= 0.30 CG style diagonalization ethr = 5.87E-07, avg # of iterations = 3.2 negative rho (up, down): 2.161E-02 2.734E-01 total cpu time spent up to now is 77.3 secs total energy = -119.34046707 Ry Harris-Foulkes estimate = -119.34060426 Ry estimated scf accuracy < 0.00019885 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.40 Bohr mag/cell iteration # 16 ecut= 40.00 Ry beta= 0.30 CG style diagonalization ethr = 5.87E-07, avg # of iterations = 3.1 negative rho (up, down): 1.981E-02 2.208E-01 total cpu time spent up to now is 81.2 secs total energy = -119.34076293 Ry Harris-Foulkes estimate = -119.34061784 Ry estimated scf accuracy < 0.00015324 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.41 Bohr mag/cell iteration # 17 ecut= 40.00 Ry beta= 0.30 CG style diagonalization ethr = 5.87E-07, avg # of iterations = 3.0 negative rho (up, down): 2.047E-02 2.184E-01 total cpu time spent up to now is 85.1 secs total energy = -119.34068289 Ry Harris-Foulkes estimate = -119.34080593 Ry estimated scf accuracy < 0.00003399 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.42 Bohr mag/cell iteration # 18 ecut= 40.00 Ry beta= 0.30 CG style diagonalization ethr = 2.83E-07, avg # of iterations = 3.1 negative rho (up, down): 1.755E-02 1.619E-01 total cpu time spent up to now is 89.0 secs total energy = -119.34092443 Ry Harris-Foulkes estimate = -119.34075892 Ry estimated scf accuracy < 0.00000481 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.44 Bohr mag/cell iteration # 19 ecut= 40.00 Ry beta= 0.30 CG style diagonalization ethr = 4.00E-08, avg # of iterations = 3.1 negative rho (up, down): 1.733E-02 1.531E-01 total cpu time spent up to now is 93.0 secs total energy = -119.34096471 Ry Harris-Foulkes estimate = -119.34095443 Ry estimated scf accuracy < 0.00000218 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.43 Bohr mag/cell iteration # 20 ecut= 40.00 Ry beta= 0.30 CG style diagonalization ethr = 1.82E-08, avg # of iterations = 3.0 negative rho (up, down): 1.734E-02 1.551E-01 total cpu time spent up to now is 96.9 secs total energy = -119.34095734 Ry Harris-Foulkes estimate = -119.34096805 Ry estimated scf accuracy < 0.00000087 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.43 Bohr mag/cell iteration # 21 ecut= 40.00 Ry beta= 0.30 CG style diagonalization ethr = 7.25E-09, avg # of iterations = 3.1 negative rho (up, down): 1.678E-02 1.357E-01 total cpu time spent up to now is 100.9 secs total energy = -119.34097465 Ry Harris-Foulkes estimate = -119.34096511 Ry estimated scf accuracy < 0.00000071 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.44 Bohr mag/cell iteration # 22 ecut= 40.00 Ry beta= 0.30 CG style diagonalization ethr = 5.93E-09, avg # of iterations = 3.1 negative rho (up, down): 1.668E-02 1.326E-01 total cpu time spent up to now is 104.8 secs total energy = -119.34098356 Ry Harris-Foulkes estimate = -119.34098169 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.44 Bohr mag/cell iteration # 23 ecut= 40.00 Ry beta= 0.30 CG style diagonalization ethr = 1.01E-09, avg # of iterations = 3.1 negative rho (up, down): 1.660E-02 1.306E-01 Magnetic moment per site: atom: 1 charge: 11.9999 magn: 2.0000 constr: 0.0000 total cpu time spent up to now is 108.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 57657 PWs) bands (ev): -62.1874 -38.4854 -38.4348 -38.4332 -4.4517 -4.4503 -4.4048 -3.5611 -3.5610 -3.5153 -1.4572 -1.4565 -1.1485 -0.4725 0.0828 0.0992 0.1709 0.1890 0.1914 0.2168 0.5306 0.5437 0.6058 0.6689 0.6794 0.6917 0.7097 0.7127 0.8758 0.8811 0.9122 0.9174 1.1513 1.1544 1.1806 1.2368 1.4025 1.4198 1.4417 1.4878 1.5485 1.5709 1.9392 1.9444 1.9629 2.0040 2.0535 2.0683 2.1492 2.1983 2.2084 2.3100 2.3235 2.3454 2.3845 2.4064 2.4189 2.4639 2.4693 2.4865 2.4880 2.5054 2.5055 2.5179 2.5188 2.5215 2.7061 2.7211 2.7420 2.7869 2.7963 2.8090 2.8145 2.8304 2.9938 3.0003 3.0113 3.0175 3.0230 3.0259 3.0280 3.0332 3.0529 3.0580 3.0645 3.0690 3.0757 3.0785 3.0808 3.0898 3.5616 3.5684 3.6347 3.8452 3.9717 3.9774 4.0381 4.0472 4.0540 4.0617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 57657 PWs) bands (ev): -60.5692 -37.0219 -36.7521 -36.7481 -3.9282 -2.9464 -2.8480 -2.8461 -2.0737 -2.0734 -1.3881 -0.9733 -0.9724 -0.4455 0.0983 0.1054 0.2139 0.2301 0.2409 0.2476 0.5776 0.5939 0.6083 0.6823 0.6922 0.7172 0.7202 0.7223 0.9007 0.9617 0.9637 0.9653 1.1886 1.2019 1.2109 1.2572 1.4214 1.4579 1.4604 1.5175 1.5802 1.6023 1.9618 1.9874 1.9882 2.0402 2.1348 2.1844 2.2059 2.2275 2.2450 2.3219 2.3301 2.3507 2.4059 2.4124 2.4170 2.4823 2.4877 2.4881 2.5037 2.5077 2.5266 2.5297 2.5305 2.5376 2.7444 2.7669 2.7706 2.8302 2.8379 2.8443 2.8558 2.8670 3.0199 3.0266 3.0335 3.0380 3.0397 3.0427 3.0462 3.0493 3.0781 3.0795 3.0805 3.0813 3.0847 3.0869 3.1009 3.1038 3.6043 3.6940 3.6955 3.9171 4.0363 4.0648 4.0726 4.0791 4.0896 4.0980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 highest occupied, lowest unoccupied level (ev): -3.9282 -3.5611 ! total energy = -119.34098597 Ry Harris-Foulkes estimate = -119.34098367 Ry estimated scf accuracy < 0.00000010 Ry The total energy is the sum of the following terms: one-electron contribution = -167.22501663 Ry hartree contribution = 79.78699354 Ry xc contribution = -18.28393498 Ry ewald contribution = -13.61902790 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.44 Bohr mag/cell convergence has been achieved in 23 iterations Writing output data file Tifree_deg1_50_gk_1.save/ init_run : 2.89s CPU 3.91s WALL ( 1 calls) electrons : 93.59s CPU 103.79s WALL ( 1 calls) Called by init_run: wfcinit : 0.46s CPU 0.53s WALL ( 1 calls) wfcinit:atom : 0.00s CPU 0.00s WALL ( 2 calls) wfcinit:wfcr : 0.44s CPU 0.51s WALL ( 2 calls) potinit : 0.64s CPU 1.03s WALL ( 1 calls) hinit0 : 1.20s CPU 1.71s WALL ( 1 calls) Called by electrons: c_bands : 63.41s CPU 64.21s WALL ( 24 calls) sum_band : 10.39s CPU 11.67s WALL ( 24 calls) v_of_rho : 11.16s CPU 15.73s WALL ( 24 calls) v_h : 0.78s CPU 1.22s WALL ( 24 calls) v_xc : 10.38s CPU 14.51s WALL ( 24 calls) newd : 4.11s CPU 5.37s WALL ( 24 calls) mix_rho : 3.19s CPU 4.61s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 98 calls) rcgdiagg : 55.10s CPU 55.78s WALL ( 48 calls) wfcrot : 8.64s CPU 8.77s WALL ( 46 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 48 calls) addusdens : 3.17s CPU 3.53s WALL ( 24 calls) Called by *cgdiagg: h_psi : 53.66s CPU 54.16s WALL ( 12371 calls) s_psi : 0.31s CPU 0.33s WALL ( 24696 calls) rdiaghg : 0.37s CPU 0.44s WALL ( 46 calls) rdiaghg:chol : 0.02s CPU 0.08s WALL ( 46 calls) rdiaghg:inve : 0.00s CPU 0.00s WALL ( 46 calls) rdiaghg:para : 0.02s CPU 0.02s WALL ( 92 calls) Called by h_psi: h_psi:pot : 53.56s CPU 54.05s WALL ( 12371 calls) h_psi:calbec : 3.26s CPU 3.29s WALL ( 12371 calls) vloc_psi : 50.01s CPU 50.47s WALL ( 12371 calls) add_vuspsi : 0.19s CPU 0.19s WALL ( 12371 calls) hs_1psi : 46.31s CPU 46.74s WALL ( 12325 calls) s_1psi : 1.26s CPU 1.29s WALL ( 12325 calls) General routines calbec : 4.24s CPU 4.30s WALL ( 24744 calls) fft : 18.29s CPU 27.42s WALL ( 499 calls) ffts : 0.37s CPU 0.38s WALL ( 96 calls) fftw : 48.65s CPU 49.02s WALL ( 31650 calls) interpolate : 1.70s CPU 2.61s WALL ( 48 calls) Parallel routines fft_scatt_xy : 6.21s CPU 6.24s WALL ( 32245 calls) fft_scatt_yz : 48.79s CPU 58.20s WALL ( 32245 calls) PWSCF : 1m38.55s CPU 1m51.69s WALL This run was terminated on: 22: 7:35 9Nov2019 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Starter(3162): Return code=0 Starter end(3162) Starter(13380): Return code=0 Starter end(13380)