Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:25:52 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 44 36 10 2378 1776 263 Max 45 37 12 2385 1797 266 Sum 1597 1313 373 85709 64377 9539 bravais-lattice index = 14 lattice parameter (alat) = 7.8688 a.u. unit-cell volume = 869.0232 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.868819 celldm(2)= 1.000000 celldm(3)= 1.783622 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 1.783622 ) 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 0.560657 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Al read from file: /users/gautes/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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Na 9.00 22.98980 Na( 1.00) Al 3.00 26.98150 Al( 1.00) 4 Sym. Ops., with inversion, found (note: 12 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 [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] 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 C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 24 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 0.1868857), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1868857), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1868857), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2000000 0.1868857), wk = 0.0533333 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.1868857), wk = 0.0533333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.4000000 0.4000000 0.1868857), wk = 0.0533333 k( 13) = ( 0.0000000 -0.2000000 0.1868857), wk = 0.0533333 k( 14) = ( 0.0000000 -0.4000000 0.1868857), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.1868857), wk = 0.0266667 k( 17) = ( -0.2000000 0.2000000 0.1868857), wk = 0.0266667 k( 18) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0533333 k( 19) = ( -0.2000000 -0.4000000 0.1868857), wk = 0.0533333 k( 20) = ( 0.4000000 -0.2000000 0.1868857), wk = 0.0533333 k( 21) = ( -0.4000000 0.2000000 0.1868857), wk = 0.0533333 k( 22) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 23) = ( 0.4000000 -0.4000000 0.1868857), wk = 0.0266667 k( 24) = ( -0.4000000 0.4000000 0.1868857), wk = 0.0266667 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 = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.0000000 -0.2000000 0.3333333), wk = 0.0533333 k( 14) = ( 0.0000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 17) = ( -0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 18) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0533333 k( 19) = ( -0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 20) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( -0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 22) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 23) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 24) = ( -0.4000000 0.4000000 0.3333333), wk = 0.0266667 Dense grid: 85709 G-vectors FFT dimensions: ( 45, 45, 81) Smooth grid: 64377 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 464, 40) NL pseudopotentials 0.44 Mb ( 232, 124) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2380) G-vector shells 0.01 Mb ( 1181) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.13 Mb ( 464, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.15 Mb ( 124, 2, 40) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 31.98149, renormalised to 32.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 34.6 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.09E-04, avg # of iterations = 3.0 total cpu time spent up to now is 8.7 secs total energy = -228.33092058 Ry Harris-Foulkes estimate = -228.43068315 Ry estimated scf accuracy < 0.17221336 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-04, avg # of iterations = 3.7 total cpu time spent up to now is 12.0 secs total energy = -228.33088371 Ry Harris-Foulkes estimate = -228.42260712 Ry estimated scf accuracy < 0.18524076 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-04, avg # of iterations = 2.3 total cpu time spent up to now is 14.9 secs total energy = -228.37347761 Ry Harris-Foulkes estimate = -228.39144887 Ry estimated scf accuracy < 0.04697917 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 2.1 total cpu time spent up to now is 17.6 secs total energy = -228.38256368 Ry Harris-Foulkes estimate = -228.38284760 Ry estimated scf accuracy < 0.00107912 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-06, avg # of iterations = 5.5 total cpu time spent up to now is 21.2 secs total energy = -228.38272444 Ry Harris-Foulkes estimate = -228.38274085 Ry estimated scf accuracy < 0.00005040 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 2.6 total cpu time spent up to now is 24.0 secs total energy = -228.38273244 Ry Harris-Foulkes estimate = -228.38273274 Ry estimated scf accuracy < 0.00000133 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-09, avg # of iterations = 3.8 total cpu time spent up to now is 27.3 secs total energy = -228.38273297 Ry Harris-Foulkes estimate = -228.38273304 Ry estimated scf accuracy < 0.00000018 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-10, avg # of iterations = 2.1 total cpu time spent up to now is 30.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8017 PWs) bands (ev): -47.4397 -47.4397 -47.4354 -47.4354 -19.4989 -19.4989 -19.4759 -19.4759 -19.3254 -19.3254 -19.3158 -19.3158 -19.2981 -19.2981 -19.2966 -19.2966 -5.5446 -5.5446 -3.3545 -3.3545 0.4088 0.4088 2.8750 2.8750 2.9266 2.9266 4.4951 4.4951 4.8753 4.8753 5.4402 5.4402 5.5733 5.5733 5.8023 5.8023 6.2746 6.2746 7.9748 7.9748 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 0.6082 0.6082 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1869 ( 8056 PWs) bands (ev): -47.4397 -47.4397 -47.4354 -47.4354 -19.4991 -19.4991 -19.4759 -19.4759 -19.3256 -19.3256 -19.3159 -19.3159 -19.2980 -19.2980 -19.2967 -19.2967 -5.5004 -5.5004 -3.5131 -3.5131 1.0089 1.0089 2.8954 2.8954 2.9464 2.9464 3.2465 3.2465 4.9090 4.9090 5.3174 5.3174 5.4480 5.4480 5.6417 5.6417 7.7213 7.7213 7.8343 7.8343 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 0.9999 0.9999 0.4677 0.4677 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 8049 PWs) bands (ev): -47.4392 -47.4392 -47.4358 -47.4358 -19.4978 -19.4978 -19.4791 -19.4791 -19.3251 -19.3251 -19.3161 -19.3161 -19.2996 -19.2996 -19.2971 -19.2971 -5.2503 -5.2503 -3.2698 -3.2698 0.6100 0.6100 1.0985 1.0985 3.1788 3.1788 3.5546 3.5546 4.5536 4.5536 5.4896 5.4896 5.5614 5.5614 7.1153 7.1153 7.7022 7.7022 8.0304 8.0304 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 0.0395 0.0395 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1869 ( 8071 PWs) bands (ev): -47.4392 -47.4392 -47.4358 -47.4358 -19.4978 -19.4978 -19.4791 -19.4791 -19.3252 -19.3252 -19.3161 -19.3161 -19.2996 -19.2996 -19.2972 -19.2972 -5.2081 -5.2081 -3.3969 -3.3969 0.8774 0.8774 1.2049 1.2049 3.1977 3.1977 3.3304 3.3304 4.1651 4.1651 5.3968 5.3968 5.6090 5.6090 7.2046 7.2046 7.7578 7.7578 8.1940 8.1940 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 0.9742 0.9742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 8036 PWs) bands (ev): -47.4381 -47.4381 -47.4368 -47.4368 -19.4936 -19.4936 -19.4865 -19.4865 -19.3229 -19.3229 -19.3186 -19.3186 -19.3006 -19.3006 -19.2987 -19.2987 -4.4363 -4.4363 -3.4967 -3.4967 0.0021 0.0021 0.5355 0.5355 2.5552 2.5552 3.5633 3.5633 3.9663 3.9663 4.9844 4.9844 6.2643 6.2643 7.4520 7.4520 8.1197 8.1197 8.4704 8.4704 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1869 ( 8046 PWs) bands (ev): -47.4381 -47.4381 -47.4368 -47.4368 -19.4936 -19.4936 -19.4865 -19.4865 -19.3229 -19.3229 -19.3186 -19.3186 -19.3006 -19.3006 -19.2987 -19.2987 -4.4041 -4.4041 -3.5194 -3.5194 -0.1796 -0.1796 0.4327 0.4327 3.1677 3.1677 3.9635 3.9635 4.0156 4.0156 4.9702 4.9702 5.9903 5.9903 6.6857 6.6857 7.1475 7.1475 7.9825 7.9825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 8029 PWs) bands (ev): -47.4388 -47.4388 -47.4361 -47.4361 -19.4968 -19.4968 -19.4817 -19.4817 -19.3259 -19.3259 -19.3145 -19.3145 -19.3033 -19.3033 -19.2959 -19.2959 -4.9600 -4.9600 -3.1618 -3.1618 0.7830 0.7830 1.0739 1.0739 1.6975 1.6975 3.3571 3.3571 4.0003 4.0003 4.6207 4.6207 7.1452 7.1452 7.4225 7.4225 7.9181 7.9181 8.0805 8.0805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1869 ( 8058 PWs) bands (ev): -47.4389 -47.4389 -47.4361 -47.4361 -19.4969 -19.4969 -19.4818 -19.4818 -19.3260 -19.3260 -19.3146 -19.3146 -19.3034 -19.3034 -19.2960 -19.2960 -4.9197 -4.9197 -3.2664 -3.2664 1.0375 1.0375 1.1013 1.1013 1.5591 1.5591 3.5564 3.5564 3.8311 3.8311 4.4042 4.4042 7.1289 7.1289 7.6858 7.6858 7.9126 7.9126 8.1381 8.1381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 8045 PWs) bands (ev): -47.4379 -47.4379 -47.4369 -47.4369 -19.4936 -19.4936 -19.4878 -19.4878 -19.3259 -19.3259 -19.3146 -19.3146 -19.3061 -19.3061 -19.2962 -19.2962 -4.1638 -4.1638 -3.2930 -3.2930 0.0948 0.0948 0.5991 0.5991 2.3161 2.3161 2.6637 2.6637 3.4561 3.4561 3.7208 3.7208 6.4319 6.4319 7.0129 7.0129 8.0676 8.0676 8.8504 8.8504 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1869 ( 8040 PWs) bands (ev): -47.4379 -47.4379 -47.4369 -47.4369 -19.4936 -19.4936 -19.4878 -19.4878 -19.3259 -19.3259 -19.3146 -19.3146 -19.3061 -19.3061 -19.2962 -19.2962 -4.1333 -4.1333 -3.3142 -3.3142 -0.0209 -0.0209 0.5096 0.5096 2.1753 2.1753 3.2555 3.2555 3.3521 3.3521 4.0466 4.0466 6.2786 6.2786 7.1614 7.1614 7.3038 7.3038 8.3211 8.3211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 8070 PWs) bands (ev): -47.4375 -47.4375 -47.4371 -47.4371 -19.4931 -19.4931 -19.4908 -19.4908 -19.3260 -19.3260 -19.3179 -19.3179 -19.3047 -19.3047 -19.2975 -19.2975 -3.4613 -3.4613 -2.9892 -2.9892 -0.2230 -0.2230 0.1313 0.1313 1.8833 1.8833 2.5654 2.5654 2.8228 2.8228 3.4481 3.4481 5.4196 5.4196 6.2224 6.2224 6.5366 6.5366 7.3562 7.3562 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 0.8761 0.8761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1869 ( 8034 PWs) bands (ev): -47.4375 -47.4375 -47.4371 -47.4371 -19.4931 -19.4931 -19.4908 -19.4908 -19.3260 -19.3260 -19.3178 -19.3178 -19.3047 -19.3047 -19.2974 -19.2974 -3.4395 -3.4395 -2.9963 -2.9963 -0.1995 -0.1995 0.1101 0.1101 1.6351 1.6351 2.6369 2.6369 2.6643 2.6643 3.4758 3.4758 5.9456 5.9456 6.8362 6.8362 7.1224 7.1224 7.9735 7.9735 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2000 0.1869 ( 8071 PWs) bands (ev): -47.4392 -47.4392 -47.4358 -47.4358 -19.4978 -19.4978 -19.4791 -19.4791 -19.3252 -19.3252 -19.3161 -19.3161 -19.2996 -19.2996 -19.2972 -19.2972 -5.2081 -5.2081 -3.3969 -3.3969 0.8774 0.8774 1.2049 1.2049 3.1977 3.1977 3.3305 3.3305 4.1651 4.1651 5.3968 5.3968 5.6090 5.6090 7.2046 7.2046 7.7578 7.7578 8.1940 8.1940 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 0.9742 0.9742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4000 0.1869 ( 8046 PWs) bands (ev): -47.4381 -47.4381 -47.4368 -47.4368 -19.4936 -19.4936 -19.4865 -19.4865 -19.3229 -19.3229 -19.3186 -19.3186 -19.3006 -19.3006 -19.2987 -19.2987 -4.4041 -4.4041 -3.5194 -3.5194 -0.1796 -0.1796 0.4327 0.4327 3.1677 3.1677 3.9635 3.9635 4.0156 4.0156 4.9702 4.9702 5.9903 5.9903 6.6856 6.6856 7.1475 7.1475 7.9825 7.9825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2000 0.0000 ( 8029 PWs) bands (ev): -47.4388 -47.4388 -47.4361 -47.4361 -19.4968 -19.4968 -19.4817 -19.4817 -19.3259 -19.3259 -19.3145 -19.3145 -19.3033 -19.3033 -19.2959 -19.2959 -4.9600 -4.9600 -3.1618 -3.1618 0.7830 0.7830 1.0739 1.0739 1.6975 1.6975 3.3571 3.3571 4.0003 4.0003 4.6207 4.6207 7.1452 7.1452 7.4225 7.4225 7.9181 7.9181 8.0805 8.0805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2000 0.1869 ( 8058 PWs) bands (ev): -47.4389 -47.4389 -47.4361 -47.4361 -19.4969 -19.4969 -19.4818 -19.4818 -19.3260 -19.3260 -19.3146 -19.3146 -19.3034 -19.3034 -19.2960 -19.2960 -4.9197 -4.9197 -3.2664 -3.2664 1.0375 1.0375 1.1013 1.1013 1.5591 1.5591 3.5564 3.5564 3.8311 3.8311 4.4042 4.4042 7.1289 7.1289 7.6858 7.6858 7.9126 7.9126 8.1381 8.1381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.2000 0.1869 ( 8058 PWs) bands (ev): -47.4389 -47.4389 -47.4361 -47.4361 -19.4969 -19.4969 -19.4818 -19.4818 -19.3260 -19.3260 -19.3146 -19.3146 -19.3034 -19.3034 -19.2960 -19.2960 -4.9197 -4.9197 -3.2664 -3.2664 1.0375 1.0375 1.1013 1.1013 1.5591 1.5591 3.5564 3.5564 3.8311 3.8311 4.4042 4.4042 7.1289 7.1289 7.6858 7.6858 7.9126 7.9126 8.1381 8.1382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2000-0.0000 ( 8045 PWs) bands (ev): -47.4379 -47.4379 -47.4369 -47.4369 -19.4936 -19.4936 -19.4878 -19.4878 -19.3259 -19.3259 -19.3146 -19.3146 -19.3061 -19.3061 -19.2962 -19.2962 -4.1638 -4.1638 -3.2930 -3.2930 0.0948 0.0948 0.5991 0.5991 2.3161 2.3161 2.6637 2.6637 3.4561 3.4561 3.7208 3.7208 6.4319 6.4319 7.0130 7.0130 8.0676 8.0676 8.8504 8.8504 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.4000 0.1869 ( 8040 PWs) bands (ev): -47.4379 -47.4379 -47.4369 -47.4369 -19.4936 -19.4936 -19.4878 -19.4878 -19.3259 -19.3259 -19.3146 -19.3146 -19.3061 -19.3061 -19.2962 -19.2962 -4.1333 -4.1333 -3.3142 -3.3142 -0.0209 -0.0209 0.5096 0.5096 2.1753 2.1753 3.2555 3.2555 3.3521 3.3521 4.0466 4.0466 6.2786 6.2786 7.1614 7.1614 7.3038 7.3038 8.3211 8.3211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2000 0.1869 ( 8040 PWs) bands (ev): -47.4379 -47.4379 -47.4369 -47.4369 -19.4936 -19.4936 -19.4878 -19.4878 -19.3259 -19.3259 -19.3146 -19.3146 -19.3061 -19.3061 -19.2962 -19.2962 -4.1333 -4.1333 -3.3142 -3.3142 -0.0209 -0.0209 0.5096 0.5096 2.1753 2.1753 3.2555 3.2555 3.3521 3.3521 4.0466 4.0466 6.2786 6.2786 7.1614 7.1614 7.3038 7.3038 8.3211 8.3211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2000 0.1869 ( 8040 PWs) bands (ev): -47.4379 -47.4379 -47.4369 -47.4369 -19.4936 -19.4936 -19.4878 -19.4878 -19.3259 -19.3259 -19.3146 -19.3146 -19.3061 -19.3061 -19.2962 -19.2962 -4.1333 -4.1333 -3.3142 -3.3142 -0.0209 -0.0209 0.5096 0.5096 2.1753 2.1753 3.2555 3.2555 3.3521 3.3521 4.0466 4.0466 6.2786 6.2786 7.1614 7.1614 7.3038 7.3038 8.3211 8.3211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4000 0.0000 ( 8070 PWs) bands (ev): -47.4375 -47.4375 -47.4371 -47.4371 -19.4931 -19.4931 -19.4908 -19.4908 -19.3260 -19.3260 -19.3179 -19.3179 -19.3047 -19.3047 -19.2975 -19.2975 -3.4613 -3.4613 -2.9892 -2.9892 -0.2230 -0.2230 0.1313 0.1313 1.8833 1.8833 2.5654 2.5654 2.8228 2.8228 3.4481 3.4481 5.4196 5.4196 6.2224 6.2224 6.5366 6.5366 7.3562 7.3562 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 0.8761 0.8761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4000 0.1869 ( 8034 PWs) bands (ev): -47.4375 -47.4375 -47.4371 -47.4371 -19.4931 -19.4931 -19.4908 -19.4908 -19.3260 -19.3260 -19.3178 -19.3178 -19.3047 -19.3047 -19.2974 -19.2974 -3.4395 -3.4395 -2.9963 -2.9963 -0.1995 -0.1995 0.1101 0.1101 1.6351 1.6351 2.6369 2.6369 2.6643 2.6643 3.4758 3.4758 5.9456 5.9456 6.8362 6.8362 7.1224 7.1224 7.9735 7.9735 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4000 0.1869 ( 8034 PWs) bands (ev): -47.4375 -47.4375 -47.4371 -47.4371 -19.4931 -19.4931 -19.4908 -19.4908 -19.3260 -19.3260 -19.3178 -19.3178 -19.3047 -19.3047 -19.2974 -19.2974 -3.4395 -3.4395 -2.9963 -2.9963 -0.1995 -0.1995 0.1101 0.1101 1.6351 1.6351 2.6369 2.6369 2.6643 2.6643 3.4758 3.4758 5.9456 5.9456 6.8362 6.8362 7.1224 7.1224 7.9735 7.9735 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4462 ev ! total energy = -228.38273301 Ry Harris-Foulkes estimate = -228.38273301 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -171.62675411 Ry hartree contribution = 95.58535201 Ry xc contribution = -48.03762287 Ry ewald contribution = -104.30356971 Ry smearing contrib. (-TS) = -0.00013832 Ry convergence has been achieved in 8 iterations Writing output data file NaAlGe.save init_run : 1.31s CPU 1.39s WALL ( 1 calls) electrons : 26.50s CPU 26.93s WALL ( 1 calls) Called by init_run: wfcinit : 1.04s CPU 1.07s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 21.90s CPU 22.23s WALL ( 9 calls) sum_band : 4.08s CPU 4.14s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.46s CPU 0.49s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.09s WALL ( 456 calls) cegterg : 20.66s CPU 20.84s WALL ( 216 calls) Called by sum_band: sum_band:bec : 0.52s CPU 0.51s WALL ( 216 calls) addusdens : 0.36s CPU 0.37s WALL ( 9 calls) Called by *egterg: h_psi : 15.81s CPU 15.98s WALL ( 917 calls) s_psi : 0.50s CPU 0.59s WALL ( 917 calls) g_psi : 0.02s CPU 0.04s WALL ( 677 calls) cdiaghg : 3.31s CPU 3.30s WALL ( 869 calls) cegterg:over : 0.56s CPU 0.54s WALL ( 677 calls) cegterg:upda : 0.53s CPU 0.52s WALL ( 677 calls) cegterg:last : 0.22s CPU 0.17s WALL ( 216 calls) cdiaghg:chol : 0.24s CPU 0.21s WALL ( 869 calls) cdiaghg:inve : 0.09s CPU 0.09s WALL ( 869 calls) cdiaghg:para : 0.22s CPU 0.20s WALL ( 1738 calls) Called by h_psi: h_psi:vloc : 14.35s CPU 14.49s WALL ( 917 calls) h_psi:vnl : 1.42s CPU 1.44s WALL ( 917 calls) add_vuspsi : 0.67s CPU 0.68s WALL ( 917 calls) General routines calbec : 0.99s CPU 0.98s WALL ( 1133 calls) fft : 0.06s CPU 0.08s WALL ( 273 calls) ffts : 0.03s CPU 0.02s WALL ( 72 calls) fftw : 16.20s CPU 16.41s WALL ( 107896 calls) interpolate : 0.05s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 5.54s CPU 5.55s WALL ( 108241 calls) PWSCF : 30.52s CPU 32.10s WALL This run was terminated on: 19:26:24 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=