Program PWSCF v.5.1.2 starts on 29May2015 at 11:26: 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); 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 8 processors R & G space division: proc/nbgrp/npool/nimage = 8 Waiting for input... Reading input from standard input 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Found symmetry operation: I + ( -0.3333 0.3333 0.3333) This is a supercell, fractional translations are disabled Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 354 354 95 86172 86172 12045 Max 355 355 100 86205 86205 12051 Sum 2839 2839 769 689577 689577 96393 bravais-lattice index = 4 lattice parameter (alat) = 5.8634 a.u. unit-cell volume = 982.5995 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 135.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 300.0000 Ry charge density cutoff = 1200.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 5.863445 celldm(2)= 0.000000 celldm(3)= 5.628432 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 5.628432 ) 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 0.177669 ) PseudoPot. # 1 for Cu read from file: ./cu.upf MD5 check sum: bf406bcf9bd7e011b493b71b33854b11 Pseudo is Norm-conserving, Zval = 19.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1163 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 2 PseudoPot. # 2 for Cr read from file: ./cr.upf MD5 check sum: 9d4a00220e2d68a6e665cbf746edf349 Pseudo is Norm-conserving, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1158 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 2 PseudoPot. # 3 for O read from file: ./o.upf MD5 check sum: 3cac155c58e768efcf1dafc08bd9e966 Pseudo is Norm-conserving, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1130 points, 1 beta functions with: l(1) = 1 atomic species valence mass pseudopotential Cu 19.00 63.54600 Cu( 1.00) Cr 14.00 51.99610 Cr( 1.00) O 6.00 15.99900 O ( 1.00) 12 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Cu tau( 2) = ( 0.5000000 0.2886751 1.8761441 ) 3 Cu tau( 3) = ( -0.0000000 0.5773503 3.7522883 ) 4 Cr tau( 4) = ( 0.0000000 0.0000000 2.8142162 ) 5 Cr tau( 5) = ( 0.5000000 0.2886751 4.6903603 ) 6 Cr tau( 6) = ( -0.0000000 0.5773503 0.9380721 ) 7 O tau( 7) = ( 0.0000000 0.0000000 0.6099532 ) 8 O tau( 8) = ( 0.0000000 0.0000000 5.0184792 ) 9 O tau( 9) = ( 0.5000000 0.2886751 2.4860955 ) 10 O tau( 10) = ( -0.0000000 0.5773503 4.3622433 ) 11 O tau( 11) = ( 0.5000000 0.2886751 1.2661890 ) 12 O tau( 12) = ( -0.0000000 0.5773503 3.1423369 ) number of k points= 5 Marzari-Vanderbilt smearing, width (Ry)= 0.0050 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0800000 k( 2) = ( 0.0000000 0.2309401 0.0000000), wk = 0.4800000 k( 3) = ( 0.0000000 0.4618802 0.0000000), wk = 0.4800000 k( 4) = ( 0.2000000 0.3464102 0.0000000), wk = 0.4800000 k( 5) = ( 0.2000000 0.5773503 0.0000000), wk = 0.4800000 Dense grid: 689577 G-vectors FFT dimensions: ( 72, 72, 375) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 13.47 Mb ( 10768, 82) NL pseudopotentials 11.83 Mb ( 10768, 72) Each V/rho on FFT grid 3.72 Mb ( 243648) Each G-vector array 0.66 Mb ( 86201) G-vector shells 0.18 Mb ( 23391) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 53.89 Mb ( 10768, 328) Each subspace H/S matrix 1.64 Mb ( 328, 328) Each matrix 0.09 Mb ( 72, 82) Arrays for rho mixing 29.74 Mb ( 243648, 8) Initial potential from superposition of free atoms starting charge 121.49999, renormalised to 135.00000 Starting wfc are 78 atomic + 4 random wfc total cpu time spent up to now is 23.9 secs per-process dynamical memory: 139.6 Mb Self-consistent Calculation iteration # 1 ecut= 300.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 101.4 secs total energy = -1629.91443971 Ry Harris-Foulkes estimate = -1919.58991810 Ry estimated scf accuracy < 399.44524613 Ry iteration # 2 ecut= 300.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 total cpu time spent up to now is 235.2 secs total energy = -1714.52392798 Ry Harris-Foulkes estimate = -2141.51770402 Ry estimated scf accuracy < 1451.67255179 Ry iteration # 3 ecut= 300.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.8 total cpu time spent up to now is 344.6 secs total energy = -1849.36428189 Ry Harris-Foulkes estimate = -1869.33269613 Ry estimated scf accuracy < 72.76962005 Ry iteration # 4 ecut= 300.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 410.7 secs total energy = -1848.74417399 Ry Harris-Foulkes estimate = -1856.94177887 Ry estimated scf accuracy < 32.90084098 Ry iteration # 5 ecut= 300.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 460.5 secs total energy = -1853.97064039 Ry Harris-Foulkes estimate = -1854.70552915 Ry estimated scf accuracy < 29.97158613 Ry iteration # 6 ecut= 300.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 504.4 secs total energy = -1851.31288516 Ry Harris-Foulkes estimate = -1854.38172787 Ry estimated scf accuracy < 25.25756011 Ry iteration # 7 ecut= 300.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 548.2 secs total energy = -1851.62535126 Ry Harris-Foulkes estimate = -1851.86428073 Ry estimated scf accuracy < 8.46601808 Ry iteration # 8 ecut= 300.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.27E-03, avg # of iterations = 1.0 total cpu time spent up to now is 592.0 secs total energy = -1851.65266868 Ry Harris-Foulkes estimate = -1851.73151880 Ry estimated scf accuracy < 4.36721473 Ry iteration # 9 ecut= 300.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.23E-03, avg # of iterations = 1.0 total cpu time spent up to now is 635.9 secs total energy = -1851.17035643 Ry Harris-Foulkes estimate = -1851.79511056 Ry estimated scf accuracy < 28.55803982 Ry iteration # 10 ecut= 300.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.23E-03, avg # of iterations = 1.0 total cpu time spent up to now is 679.7 secs total energy = -1850.91342925 Ry Harris-Foulkes estimate = -1851.45689032 Ry estimated scf accuracy < 5.18241312 Ry iteration # 11 ecut= 300.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.23E-03, avg # of iterations = 1.8 total cpu time spent up to now is 724.4 secs total energy = -1851.24336966 Ry Harris-Foulkes estimate = -1851.31895543 Ry estimated scf accuracy < 7.92505244 Ry iteration # 12 ecut= 300.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.23E-03, avg # of iterations = 1.0 total cpu time spent up to now is 768.2 secs total energy = -1851.32228883 Ry Harris-Foulkes estimate = -1851.26170279 Ry estimated scf accuracy < 3.20352833 Ry iteration # 13 ecut= 300.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 1.0 total cpu time spent up to now is 812.0 secs total energy = -1851.36130209 Ry Harris-Foulkes estimate = -1851.34619463 Ry estimated scf accuracy < 9.77436959 Ry iteration # 14 ecut= 300.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 1.0 total cpu time spent up to now is 857.1 secs total energy = -1851.02614436 Ry Harris-Foulkes estimate = -1851.36227972 Ry estimated scf accuracy < 11.20358615 Ry iteration # 15 ecut= 300.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 1.2 total cpu time spent up to now is 901.4 secs total energy = -1851.21619318 Ry Harris-Foulkes estimate = -1851.25095614 Ry estimated scf accuracy < 4.18828955 Ry iteration # 16 ecut= 300.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 1.0 total cpu time spent up to now is 945.4 secs total energy = -1851.22565977 Ry Harris-Foulkes estimate = -1851.23679308 Ry estimated scf accuracy < 0.65458124 Ry iteration # 17 ecut= 300.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.85E-04, avg # of iterations = 1.8 total cpu time spent up to now is 990.7 secs total energy = -1851.19553737 Ry Harris-Foulkes estimate = -1851.23760620 Ry estimated scf accuracy < 0.48807545 Ry iteration # 18 ecut= 300.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.62E-04, avg # of iterations = 2.8 total cpu time spent up to now is 1036.7 secs total energy = -1851.19719141 Ry Harris-Foulkes estimate = -1851.21362445 Ry estimated scf accuracy < 0.14220339 Ry iteration # 19 ecut= 300.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1080.9 secs total energy = -1851.20173218 Ry Harris-Foulkes estimate = -1851.20464239 Ry estimated scf accuracy < 0.15822714 Ry iteration # 20 ecut= 300.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1125.0 secs total energy = -1851.20304533 Ry Harris-Foulkes estimate = -1851.20361978 Ry estimated scf accuracy < 0.00822979 Ry iteration # 21 ecut= 300.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.10E-06, avg # of iterations = 2.4 total cpu time spent up to now is 1174.7 secs total energy = -1851.20311843 Ry Harris-Foulkes estimate = -1851.20415837 Ry estimated scf accuracy < 0.00791299 Ry iteration # 22 ecut= 300.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.86E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1218.7 secs total energy = -1851.20348173 Ry Harris-Foulkes estimate = -1851.20363838 Ry estimated scf accuracy < 0.00060050 Ry iteration # 23 ecut= 300.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.45E-07, avg # of iterations = 2.6 total cpu time spent up to now is 1264.6 secs total energy = -1851.20351842 Ry Harris-Foulkes estimate = -1851.20356935 Ry estimated scf accuracy < 0.00040221 Ry iteration # 24 ecut= 300.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.98E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1308.4 secs total energy = -1851.20354047 Ry Harris-Foulkes estimate = -1851.20355280 Ry estimated scf accuracy < 0.00015324 Ry iteration # 25 ecut= 300.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.14E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1352.2 secs total energy = -1851.20354323 Ry Harris-Foulkes estimate = -1851.20354630 Ry estimated scf accuracy < 0.00002664 Ry iteration # 26 ecut= 300.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.97E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1396.0 secs total energy = -1851.20354383 Ry Harris-Foulkes estimate = -1851.20354438 Ry estimated scf accuracy < 0.00000207 Ry iteration # 27 ecut= 300.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1442.2 secs total energy = -1851.20354396 Ry Harris-Foulkes estimate = -1851.20354441 Ry estimated scf accuracy < 0.00001497 Ry iteration # 28 ecut= 300.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1485.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 85999 PWs) bands (ev): -97.4776 -97.4776 -97.4776 -59.9105 -59.9105 -59.9104 -58.2156 -58.2155 -58.2155 -57.9493 -57.9493 -57.9492 -57.9492 -57.9492 -57.9492 -32.8515 -32.8515 -32.8515 -32.8515 -32.8514 -32.8514 -32.6323 -32.6323 -32.6321 -9.4806 -9.3898 -9.3897 -8.2946 -8.2945 -8.1627 2.3563 3.0118 3.0119 4.5271 4.5271 4.6202 4.6202 4.6203 4.6203 4.9247 4.9248 6.0596 6.1932 6.2434 6.2437 6.5832 6.5832 6.5833 6.5833 7.0908 7.0908 7.6874 7.6874 7.6909 7.6909 7.6910 7.6910 7.9280 7.9280 8.4635 8.4635 8.4637 8.4637 9.6449 9.6449 9.6450 9.6450 9.6607 9.6607 10.0023 10.4498 10.4499 11.6633 12.2155 12.2158 12.3420 12.3420 12.3420 12.3420 12.4650 12.4650 15.0234 k = 0.0000 0.2309 0.0000 ( 86208 PWs) bands (ev): -97.4774 -97.4774 -97.4774 -59.9057 -59.9057 -59.9055 -58.2154 -58.2152 -58.2152 -57.9519 -57.9518 -57.9518 -57.9500 -57.9499 -57.9499 -32.8961 -32.8961 -32.8960 -32.8613 -32.8613 -32.8612 -32.6242 -32.6241 -32.6240 -9.1839 -9.0959 -9.0899 -8.3208 -8.3135 -8.1973 2.7594 3.1876 3.2766 3.9064 4.0063 4.0094 4.7172 4.7944 4.8476 5.3550 5.3727 5.4611 5.7901 5.8033 6.1657 6.3060 6.4710 6.5658 6.9108 6.9473 6.9573 7.6587 7.6592 7.6639 7.8583 7.8586 7.8648 7.9600 7.9647 8.1287 8.1334 8.2176 8.3229 9.7059 9.7661 9.8275 10.0383 10.0644 10.0992 10.1645 10.3912 10.4790 11.2009 11.5886 11.6359 12.1927 12.2797 12.2913 12.3292 12.6869 13.0580 16.1727 k = 0.0000 0.4619 0.0000 ( 86268 PWs) bands (ev): -97.4771 -97.4771 -97.4771 -59.8979 -59.8979 -59.8978 -58.2149 -58.2148 -58.2148 -57.9561 -57.9560 -57.9560 -57.9511 -57.9510 -57.9510 -32.9676 -32.9676 -32.9675 -32.8773 -32.8773 -32.8772 -32.6110 -32.6110 -32.6108 -8.6454 -8.6127 -8.5317 -8.4019 -8.3168 -8.2789 3.0245 3.1866 3.2900 3.6797 3.7290 4.1659 4.4033 4.5619 4.9137 4.9723 5.0199 5.1505 5.3216 5.7399 5.8319 5.8620 5.9631 6.0736 7.1398 7.1485 7.1746 7.7959 8.0261 8.0440 8.1100 8.1234 8.1468 8.1490 8.1493 8.2663 8.3816 8.5776 8.7461 9.5558 9.8319 9.8420 10.2035 10.2139 10.2228 10.3405 10.3453 10.3897 11.1399 11.5159 11.6317 12.2629 12.3129 12.3983 12.6806 12.9146 13.2091 15.9508 k = 0.2000 0.3464 0.0000 ( 86196 PWs) bands (ev): -97.4772 -97.4771 -97.4771 -59.8994 -59.8994 -59.8992 -58.2150 -58.2149 -58.2149 -57.9546 -57.9545 -57.9545 -57.9516 -57.9515 -57.9515 -32.9421 -32.9421 -32.9420 -32.8862 -32.8862 -32.8861 -32.6135 -32.6135 -32.6134 -8.7671 -8.6797 -8.6797 -8.3488 -8.3488 -8.2483 3.2692 3.3458 3.3460 3.8721 3.9960 3.9960 4.4775 4.5974 4.5976 4.9262 5.0278 5.0278 5.5002 5.5003 5.7553 5.8450 5.8451 6.2052 7.5127 7.5370 7.5372 7.5614 7.6682 7.6684 7.9925 7.9926 8.0030 8.1210 8.1212 8.1286 8.2805 8.4939 8.4941 9.9944 9.9945 10.0190 10.0191 10.0375 10.2472 10.3460 10.3461 10.3631 11.3166 11.3168 11.4934 11.8237 11.9979 11.9979 13.0462 13.1774 13.1777 18.0493 k = 0.2000 0.5774 0.0000 ( 86274 PWs) bands (ev): -97.4770 -97.4770 -97.4770 -59.8955 -59.8955 -59.8954 -58.2148 -58.2147 -58.2147 -57.9560 -57.9559 -57.9559 -57.9529 -57.9528 -57.9528 -32.9639 -32.9639 -32.9638 -32.9081 -32.9081 -32.9080 -32.6069 -32.6069 -32.6068 -8.4753 -8.4494 -8.4490 -8.3269 -8.3265 -8.3004 3.2722 3.4672 3.4672 3.7948 3.7951 4.1708 4.2766 4.5807 4.5807 4.8599 4.8602 5.0939 5.2055 5.3749 5.3750 5.5644 5.5646 5.8077 7.4537 7.4545 7.4547 7.8341 7.9616 7.9619 7.9620 8.0397 8.0398 8.0967 8.1731 8.1731 8.7049 8.8044 8.8045 9.8305 9.8306 9.9539 10.2364 10.2571 10.2572 10.3444 10.3444 10.3808 11.8443 11.8606 11.8607 11.9676 11.9676 12.0755 13.5845 13.6341 13.6345 15.6079 the Fermi energy is 10.1435 ev ! total energy = -1851.20354393 Ry Harris-Foulkes estimate = -1851.20354421 Ry estimated scf accuracy < 0.00000030 Ry The total energy is the sum of the following terms: one-electron contribution = -1187.06980949 Ry hartree contribution = 649.30004107 Ry xc contribution = -206.93409788 Ry ewald contribution = -1106.50109536 Ry smearing contrib. (-TS) = 0.00141773 Ry convergence has been achieved in 28 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 -0.00022475 atom 3 type 1 force = -0.00000000 -0.00000000 0.00022475 atom 4 type 2 force = -0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00035717 atom 6 type 2 force = 0.00000000 -0.00000000 -0.00035717 atom 7 type 3 force = 0.00000000 0.00000000 0.00241988 atom 8 type 3 force = 0.00000000 0.00000000 -0.00241988 atom 9 type 3 force = -0.00000000 0.00000000 0.00239382 atom 10 type 3 force = 0.00000000 0.00000000 0.00239626 atom 11 type 3 force = 0.00000000 0.00000000 -0.00239626 atom 12 type 3 force = 0.00000000 -0.00000000 -0.00239382 Total force = 0.005917 Total SCF correction = 0.003990 SCF correction compared to forces is large: reduce conv_thr to get better values entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -224.06 -0.00173979 -0.00000000 0.00000000 -255.93 -0.00 0.00 -0.00000000 -0.00173979 0.00000000 -0.00 -255.93 0.00 0.00000000 0.00000000 -0.00108977 0.00 0.00 -160.31 Writing output data file temporal.save init_run : 22.83s CPU 23.77s WALL ( 1 calls) electrons : 1425.71s CPU 1461.98s WALL ( 1 calls) forces : 4.84s CPU 4.90s WALL ( 1 calls) stress : 16.70s CPU 16.90s WALL ( 1 calls) Called by init_run: wfcinit : 16.20s CPU 16.82s WALL ( 1 calls) potinit : 3.05s CPU 3.29s WALL ( 1 calls) Called by electrons: c_bands : 1183.49s CPU 1213.39s WALL ( 28 calls) sum_band : 234.63s CPU 240.83s WALL ( 28 calls) v_of_rho : 2.22s CPU 2.27s WALL ( 29 calls) mix_rho : 4.91s CPU 5.00s WALL ( 28 calls) Called by c_bands: init_us_2 : 6.42s CPU 6.43s WALL ( 295 calls) cegterg : 1171.88s CPU 1201.36s WALL ( 140 calls) Called by *egterg: h_psi : 992.32s CPU 1010.68s WALL ( 440 calls) g_psi : 2.82s CPU 2.82s WALL ( 295 calls) cdiaghg : 10.64s CPU 10.73s WALL ( 435 calls) Called by h_psi: add_vuspsi : 19.25s CPU 19.31s WALL ( 440 calls) General routines calbec : 19.64s CPU 19.93s WALL ( 450 calls) fft : 3.08s CPU 3.39s WALL ( 120 calls) fftw : 909.19s CPU 932.01s WALL ( 66706 calls) Parallel routines fft_scatter : 468.54s CPU 489.85s WALL ( 66826 calls) PWSCF : 24m32.16s CPU 25m10.30s WALL This run was terminated on: 11:51:20 29May2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=