Program PWSCF v.5.1.1 starts on 12Jun2016 at 12:56:52 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 30 8 1716 1408 206 Max 35 31 9 1725 1427 213 Sum 1649 1457 405 82563 68127 10049 bravais-lattice index = 14 lattice parameter (alat) = 10.6906 a.u. unit-cell volume = 1991.2284 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 182.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.690558 celldm(2)= 1.000000 celldm(3)= 1.629746 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 1.629746 ) 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 0.613592 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /home/autes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /home/autes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Al 3.00 26.98150 Al( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops. (no inversion) found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_4 (-4) there are 8 classes and 4 irreducible representations the character table: E -E S4 -S4 C2 -C2 S4^3 -S4^3 G_1 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_2 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_3 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_4 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 imaginary part E -E S4 -S4 C2 -C2 S4^3 -S4^3 G_1 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_2 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 G_3 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_4 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 the symmetry operations in each class: E 1 C2 2 S4 3 S4^3 4 -E -1 -C2 -2 -S4 -3 -S4^3 -4 Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2045308), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.2045308), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.2045308), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.2045308), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.2045308), wk = 0.1066667 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.2045308), wk = 0.1066667 k( 13) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0533333 k( 14) = ( 0.4000000 0.2000000 -0.2045308), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1066667 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 k( 13) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0533333 k( 14) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.1066667 Dense grid: 82563 G-vectors FFT dimensions: ( 45, 45, 75) Smooth grid: 68127 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 372, 76) NL pseudopotentials 1.16 Mb ( 186, 408) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1718) G-vector shells 0.01 Mb ( 858) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.73 Mb ( 372, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.95 Mb ( 408, 2, 76) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 63.99490, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 60.8 secs per-process dynamical memory: 52.3 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.29E-04, avg # of iterations = 1.8 total cpu time spent up to now is 88.9 secs total energy = -206.14110817 Ry Harris-Foulkes estimate = -206.27784652 Ry estimated scf accuracy < 0.46895434 Ry iteration # 2 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.33E-04, avg # of iterations = 1.9 total cpu time spent up to now is 99.2 secs total energy = -206.12384396 Ry Harris-Foulkes estimate = -206.16674960 Ry estimated scf accuracy < 0.13204906 Ry iteration # 3 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 4.6 total cpu time spent up to now is 113.9 secs total energy = -206.14460656 Ry Harris-Foulkes estimate = -206.14709951 Ry estimated scf accuracy < 0.01542837 Ry iteration # 4 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.41E-05, avg # of iterations = 8.1 total cpu time spent up to now is 129.8 secs total energy = -206.14640189 Ry Harris-Foulkes estimate = -206.14659905 Ry estimated scf accuracy < 0.00421936 Ry iteration # 5 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.59E-06, avg # of iterations = 4.6 total cpu time spent up to now is 146.6 secs total energy = -206.14663778 Ry Harris-Foulkes estimate = -206.14715360 Ry estimated scf accuracy < 0.00130959 Ry iteration # 6 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-06, avg # of iterations = 2.1 total cpu time spent up to now is 156.5 secs total energy = -206.14659910 Ry Harris-Foulkes estimate = -206.14673472 Ry estimated scf accuracy < 0.00025030 Ry iteration # 7 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.91E-07, avg # of iterations = 3.0 total cpu time spent up to now is 170.1 secs total energy = -206.14668536 Ry Harris-Foulkes estimate = -206.14669115 Ry estimated scf accuracy < 0.00002128 Ry iteration # 8 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.32E-08, avg # of iterations = 2.0 total cpu time spent up to now is 180.4 secs total energy = -206.14668641 Ry Harris-Foulkes estimate = -206.14668767 Ry estimated scf accuracy < 0.00000403 Ry iteration # 9 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.30E-09, avg # of iterations = 2.0 total cpu time spent up to now is 192.5 secs total energy = -206.14668720 Ry Harris-Foulkes estimate = -206.14668725 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.67E-10, avg # of iterations = 2.3 total cpu time spent up to now is 204.9 secs total energy = -206.14668724 Ry Harris-Foulkes estimate = -206.14668725 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-10, avg # of iterations = 3.0 total cpu time spent up to now is 217.9 secs total energy = -206.14668725 Ry Harris-Foulkes estimate = -206.14668726 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.40E-11, avg # of iterations = 2.0 total cpu time spent up to now is 229.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8535 PWs) bands (ev): -12.5720 -12.5720 -12.4291 -12.4291 -9.7362 -9.7362 -9.7360 -9.7360 -9.4259 -9.4259 -9.1940 -9.1940 -9.1937 -9.1937 -8.9957 -8.9957 -5.6468 -5.6468 -5.2464 -5.2464 -2.0931 -2.0931 -2.0583 -2.0583 -2.0572 -2.0572 -1.7249 -1.7249 -1.6515 -1.6515 -1.5197 -1.5197 -1.5191 -1.5191 -1.4426 -1.4426 0.4488 0.4488 0.7180 0.7180 0.7443 0.7443 0.9563 0.9563 0.9657 0.9657 1.0212 1.0212 1.0415 1.0415 1.0537 1.0537 1.4327 1.4327 1.7964 1.7964 1.8323 1.8323 2.2807 2.2807 2.5567 2.5567 2.5632 2.5632 5.5608 5.5608 6.1193 6.1193 6.2042 6.2042 6.8322 6.8322 6.8340 6.8340 7.3276 7.3276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000 0.2045 ( 8467 PWs) bands (ev): -12.5384 -12.5384 -12.4671 -12.4671 -9.7354 -9.7354 -9.7353 -9.7353 -9.3223 -9.3223 -9.1949 -9.1949 -9.1947 -9.1947 -9.1080 -9.1080 -5.5395 -5.5395 -5.3399 -5.3399 -2.0097 -2.0097 -2.0082 -2.0082 -2.0024 -2.0024 -1.7890 -1.7890 -1.6597 -1.6597 -1.5824 -1.5824 -1.5813 -1.5813 -1.5212 -1.5212 0.4818 0.4818 0.6136 0.6136 0.9453 0.9453 0.9569 0.9569 0.9739 0.9739 1.0697 1.0697 1.0809 1.0809 1.3074 1.3074 1.3316 1.3316 1.7908 1.7908 1.8141 1.8141 1.9399 1.9399 2.5189 2.5189 2.5219 2.5219 5.7256 5.7256 5.9242 5.9242 6.7243 6.7243 7.1395 7.1395 7.1429 7.1429 7.3542 7.3542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2000-0.0000 ( 8503 PWs) bands (ev): -12.5329 -12.5329 -12.4050 -12.4050 -9.9045 -9.9045 -9.7340 -9.7339 -9.3967 -9.3961 -9.2290 -9.2290 -9.1925 -9.1905 -9.0178 -9.0165 -5.5150 -5.5149 -5.1094 -5.1092 -2.1404 -2.1394 -2.1022 -2.1001 -1.9215 -1.9170 -1.7965 -1.7940 -1.7158 -1.7116 -1.6318 -1.6273 -1.5728 -1.5670 -1.4878 -1.4845 0.5822 0.5839 0.6424 0.6445 0.7657 0.7729 0.8625 0.8640 0.8816 0.8857 1.0370 1.0521 1.1626 1.1722 1.2483 1.2673 1.4170 1.4279 1.7560 1.7591 1.9071 1.9144 2.2027 2.2094 2.3668 2.3670 2.6572 2.6587 5.6335 5.6355 6.2215 6.2240 6.3955 6.4006 6.7755 6.7781 6.9674 6.9687 7.4690 7.6412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2000 0.2045 ( 8503 PWs) bands (ev): -12.5076 -12.5076 -12.4333 -12.4333 -9.9113 -9.9113 -9.7321 -9.7320 -9.3107 -9.3100 -9.2334 -9.2333 -9.1861 -9.1845 -9.1055 -9.1045 -5.4457 -5.4456 -5.1744 -5.1742 -2.1483 -2.1451 -2.0604 -2.0578 -1.8923 -1.8877 -1.8101 -1.8022 -1.7615 -1.7572 -1.6312 -1.6231 -1.5894 -1.5803 -1.4748 -1.4735 0.5581 0.5637 0.5869 0.5926 0.7927 0.8024 0.8510 0.8562 0.8903 0.9061 1.0483 1.0553 1.1869 1.1963 1.3090 1.3174 1.4311 1.4399 1.7345 1.7407 1.8694 1.8833 2.1331 2.1466 2.3910 2.3971 2.6271 2.6302 5.7570 5.7598 6.0486 6.0527 6.7903 6.7953 6.8928 6.8943 7.1353 7.1378 7.2914 7.3000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4000-0.0000 ( 8520 PWs) bands (ev): -12.4803 -12.4803 -12.3447 -12.3447 -10.1673 -10.1673 -9.7300 -9.7299 -9.3407 -9.3399 -9.2853 -9.2853 -9.1876 -9.1853 -9.0627 -9.0612 -5.3772 -5.3771 -4.8244 -4.8242 -2.2462 -2.2455 -2.1022 -2.1016 -2.0582 -2.0578 -1.7854 -1.7849 -1.7722 -1.7654 -1.6644 -1.6588 -1.5819 -1.5811 -1.3312 -1.3310 -0.1079 -0.1074 0.6042 0.6050 0.7940 0.8074 0.8685 0.8899 1.1137 1.1159 1.1510 1.1765 1.2461 1.2506 1.3269 1.3460 1.6149 1.6150 1.7245 1.7276 2.0807 2.0812 2.1102 2.1159 2.1840 2.1843 2.8037 2.8043 5.8070 5.8083 6.2429 6.2456 6.4687 6.4693 6.9073 6.9142 7.1593 7.1598 7.2419 7.2469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.4000 0.2045 ( 8516 PWs) bands (ev): -12.4766 -12.4766 -12.3483 -12.3483 -10.1812 -10.1811 -9.7266 -9.7266 -9.3254 -9.3252 -9.2576 -9.2570 -9.1605 -9.1583 -9.1209 -9.1193 -5.3765 -5.3765 -4.8351 -4.8350 -2.1989 -2.1967 -2.1338 -2.1321 -2.0645 -2.0634 -1.9655 -1.9642 -1.7043 -1.6977 -1.5743 -1.5707 -1.5079 -1.5042 -1.3034 -1.3030 -0.0961 -0.0938 0.5323 0.5424 0.6778 0.6809 0.7693 0.7717 0.9833 0.9954 1.2729 1.2785 1.3111 1.3198 1.3992 1.4028 1.5944 1.6057 1.7349 1.7472 2.0797 2.1013 2.1514 2.1660 2.2216 2.2373 2.7611 2.7626 5.8169 5.8186 6.2695 6.2737 6.5678 6.5703 6.9779 6.9855 7.1175 7.1199 7.2839 7.2867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.2000-0.0000 ( 8529 PWs) bands (ev): -12.4881 -12.4880 -12.3872 -12.3872 -9.9272 -9.9271 -9.8705 -9.8703 -9.3739 -9.3728 -9.2325 -9.2313 -9.2124 -9.2111 -9.0430 -9.0416 -5.3403 -5.3402 -5.0317 -5.0315 -2.2288 -2.2284 -2.0534 -2.0508 -1.9652 -1.9645 -1.9160 -1.9155 -1.7373 -1.7356 -1.7279 -1.7229 -1.5148 -1.5083 -1.4704 -1.4698 0.5991 0.6010 0.6409 0.6485 0.8060 0.8079 0.8192 0.8281 0.9758 0.9768 1.0193 1.0277 1.2482 1.2698 1.2806 1.2816 1.4757 1.4812 1.7407 1.7479 1.9972 1.9974 2.1242 2.1271 2.3946 2.4004 2.6022 2.6036 5.6901 5.6935 6.0597 6.0619 6.7173 6.7209 6.8137 6.8224 6.9418 6.9448 7.3322 7.3373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.2000 0.2045 ( 8493 PWs) bands (ev): -12.4638 -12.4638 -12.4134 -12.4134 -9.9170 -9.9169 -9.8900 -9.8900 -9.3004 -9.2992 -9.2383 -9.2374 -9.2038 -9.2027 -9.1118 -9.1108 -5.2635 -5.2635 -5.1095 -5.1093 -2.1956 -2.1946 -2.1296 -2.1295 -1.9434 -1.9429 -1.8731 -1.8729 -1.6615 -1.6507 -1.6366 -1.6319 -1.5974 -1.5920 -1.5680 -1.5668 0.5635 0.5670 0.5836 0.5837 0.8217 0.8367 0.8846 0.8962 0.9189 0.9262 0.9660 0.9711 1.3092 1.3098 1.3554 1.3686 1.4879 1.4902 1.6067 1.6172 2.0636 2.0650 2.1075 2.1114 2.4884 2.4926 2.5608 2.5613 5.7730 5.7770 5.9487 5.9499 6.8729 6.8770 6.9114 6.9182 7.0747 7.0772 7.2807 7.2884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.4000-0.0000 ( 8510 PWs) bands (ev): -12.4275 -12.4275 -12.3356 -12.3356 -10.1658 -10.1657 -9.8811 -9.8811 -9.3290 -9.3276 -9.2750 -9.2735 -9.2024 -9.2000 -9.0958 -9.0942 -5.1652 -5.1651 -4.8139 -4.8138 -2.3387 -2.3384 -2.2149 -2.2137 -2.0280 -2.0232 -1.9728 -1.9681 -1.8477 -1.8414 -1.5838 -1.5746 -1.5138 -1.5027 -1.2746 -1.2713 -0.0714 -0.0690 0.6745 0.6777 0.7859 0.8020 0.9052 0.9209 1.0340 1.0498 1.1225 1.1336 1.3341 1.3371 1.4600 1.4747 1.6791 1.6889 1.8730 1.8900 2.0298 2.0458 2.1177 2.1253 2.1963 2.2067 2.7633 2.7636 5.7963 5.7976 6.0618 6.0636 6.5157 6.5198 6.9279 6.9393 6.9559 6.9683 7.2075 7.2104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2000 0.4000 0.2045 ( 8498 PWs) bands (ev): -12.4236 -12.4236 -12.3393 -12.3393 -10.1704 -10.1703 -9.8885 -9.8885 -9.3078 -9.3075 -9.2587 -9.2581 -9.1824 -9.1806 -9.1391 -9.1377 -5.1600 -5.1599 -4.8248 -4.8247 -2.2919 -2.2907 -2.1480 -2.1442 -2.1228 -2.1211 -1.9449 -1.9424 -1.7738 -1.7691 -1.6944 -1.6900 -1.5650 -1.5628 -1.2324 -1.2302 -0.0418 -0.0395 0.6026 0.6109 0.7259 0.7342 0.9457 0.9600 1.0088 1.0155 1.1439 1.1560 1.4336 1.4461 1.4773 1.4910 1.6360 1.6453 1.7688 1.7748 2.0457 2.0638 2.1327 2.1406 2.3625 2.3751 2.6946 2.6973 5.7628 5.7644 6.0326 6.0358 6.5830 6.5895 6.9660 6.9738 7.0189 7.0205 7.2413 7.2430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.4000-0.0000 ( 8492 PWs) bands (ev): -12.3346 -12.3345 -12.3176 -12.3176 -10.2210 -10.2209 -10.0626 -10.0625 -9.3067 -9.3053 -9.2510 -9.2493 -9.2187 -9.2172 -9.1630 -9.1611 -4.8480 -4.8479 -4.7877 -4.7875 -2.4575 -2.4574 -2.4165 -2.4156 -2.0911 -2.0896 -2.0751 -2.0724 -1.8835 -1.8822 -1.5417 -1.5411 -1.3060 -1.3040 -1.1085 -1.1074 -0.0179 -0.0165 0.1577 0.1594 0.5900 0.6000 0.9859 0.9896 1.0730 1.0843 1.2073 1.2112 1.7092 1.7133 1.8157 1.8261 1.9141 1.9187 1.9572 1.9789 2.0398 2.0501 2.0876 2.0909 2.1317 2.1410 2.8271 2.8292 5.7740 5.7758 5.8373 5.8399 6.3870 6.3895 6.7398 6.7491 6.7970 6.8027 6.9181 6.9186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.4000 0.2045 ( 8521 PWs) bands (ev): -12.3302 -12.3302 -12.3217 -12.3217 -10.1863 -10.1862 -10.1079 -10.1079 -9.2803 -9.2795 -9.2557 -9.2546 -9.2111 -9.2103 -9.1810 -9.1798 -4.8281 -4.8280 -4.7980 -4.7979 -2.4063 -2.4059 -2.2053 -2.2035 -2.1632 -2.1612 -2.0606 -2.0580 -2.0548 -2.0531 -1.7612 -1.7610 -1.2195 -1.2192 -1.1450 -1.1445 0.0278 0.0283 0.1079 0.1091 0.7680 0.7713 1.0606 1.0630 1.1753 1.1767 1.2142 1.2152 1.6950 1.6963 1.7364 1.7409 1.8514 1.8587 1.8709 1.8734 1.9912 1.9994 2.0899 2.0955 2.3663 2.3713 2.6730 2.6764 5.7705 5.7708 5.7939 5.7957 6.5294 6.5346 6.6831 6.6908 6.7785 6.7856 6.8995 6.9069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.2000-0.0000 ( 8510 PWs) bands (ev): -12.4275 -12.4275 -12.3356 -12.3356 -10.1658 -10.1657 -9.8811 -9.8811 -9.3290 -9.3276 -9.2750 -9.2735 -9.2024 -9.2000 -9.0958 -9.0942 -5.1652 -5.1651 -4.8139 -4.8138 -2.3387 -2.3384 -2.2149 -2.2137 -2.0280 -2.0232 -1.9728 -1.9681 -1.8477 -1.8414 -1.5838 -1.5746 -1.5138 -1.5027 -1.2746 -1.2713 -0.0714 -0.0690 0.6745 0.6777 0.7859 0.8020 0.9052 0.9209 1.0340 1.0498 1.1225 1.1336 1.3341 1.3371 1.4600 1.4747 1.6791 1.6889 1.8730 1.8900 2.0298 2.0458 2.1177 2.1253 2.1963 2.2067 2.7633 2.7636 5.7963 5.7976 6.0618 6.0636 6.5157 6.5198 6.9279 6.9393 6.9558 6.9683 7.2080 7.2106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4000 0.2000-0.2045 ( 8498 PWs) bands (ev): -12.4236 -12.4236 -12.3393 -12.3393 -10.1704 -10.1703 -9.8885 -9.8885 -9.3078 -9.3075 -9.2587 -9.2581 -9.1824 -9.1806 -9.1391 -9.1377 -5.1600 -5.1599 -4.8248 -4.8247 -2.2919 -2.2907 -2.1480 -2.1442 -2.1228 -2.1211 -1.9449 -1.9424 -1.7738 -1.7691 -1.6944 -1.6900 -1.5650 -1.5628 -1.2324 -1.2302 -0.0418 -0.0395 0.6026 0.6109 0.7259 0.7342 0.9457 0.9600 1.0088 1.0155 1.1439 1.1560 1.4336 1.4461 1.4773 1.4910 1.6360 1.6453 1.7688 1.7748 2.0457 2.0638 2.1327 2.1406 2.3625 2.3751 2.6946 2.6973 5.7628 5.7644 6.0326 6.0358 6.5830 6.5895 6.9660 6.9738 7.0188 7.0205 7.2356 7.2406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 5.1350 ev ! total energy = -206.14668726 Ry Harris-Foulkes estimate = -206.14668726 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -38.66101468 Ry hartree contribution = 43.76653063 Ry xc contribution = -54.97582396 Ry ewald contribution = -156.27637924 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file AlPS4.save init_run : 8.77s CPU 26.80s WALL ( 1 calls) electrons : 163.85s CPU 169.17s WALL ( 1 calls) Called by init_run: wfcinit : 4.23s CPU 5.69s WALL ( 1 calls) potinit : 0.49s CPU 2.61s WALL ( 1 calls) Called by electrons: c_bands : 132.50s CPU 134.59s WALL ( 13 calls) sum_band : 20.85s CPU 21.84s WALL ( 13 calls) v_of_rho : 0.42s CPU 1.77s WALL ( 13 calls) v_h : 0.01s CPU 0.05s WALL ( 13 calls) v_xc : 0.41s CPU 1.12s WALL ( 13 calls) newd : 10.34s CPU 10.92s WALL ( 13 calls) mix_rho : 0.47s CPU 1.51s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.49s WALL ( 378 calls) cegterg : 123.19s CPU 125.03s WALL ( 182 calls) Called by sum_band: sum_band:bec : 3.19s CPU 3.30s WALL ( 182 calls) addusdens : 3.08s CPU 3.18s WALL ( 13 calls) Called by *egterg: h_psi : 68.84s CPU 70.19s WALL ( 771 calls) s_psi : 14.75s CPU 14.98s WALL ( 771 calls) g_psi : 0.12s CPU 0.12s WALL ( 575 calls) cdiaghg : 24.54s CPU 24.73s WALL ( 743 calls) cegterg:over : 8.31s CPU 8.19s WALL ( 575 calls) cegterg:upda : 2.30s CPU 2.47s WALL ( 575 calls) cegterg:last : 1.17s CPU 1.23s WALL ( 182 calls) Called by h_psi: h_psi:vloc : 41.56s CPU 42.28s WALL ( 771 calls) h_psi:vnl : 27.18s CPU 27.76s WALL ( 771 calls) add_vuspsi : 11.45s CPU 11.95s WALL ( 771 calls) General routines calbec : 21.36s CPU 21.35s WALL ( 953 calls) fft : 0.84s CPU 2.54s WALL ( 397 calls) ffts : 0.08s CPU 0.19s WALL ( 104 calls) fftw : 47.31s CPU 47.96s WALL ( 174532 calls) interpolate : 0.14s CPU 0.31s WALL ( 104 calls) Parallel routines fft_scatter : 29.71s CPU 30.14s WALL ( 175033 calls) PWSCF : 3m 0.92s CPU 4m 6.64s WALL This run was terminated on: 13: 0:56 12Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=