Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:15:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); 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 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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 48 48 13 2824 2824 407 Max 49 49 14 2837 2837 414 Sum 1757 1757 489 101955 101955 14765 bravais-lattice index = 14 lattice parameter (alat) = 8.3148 a.u. unit-cell volume = 1053.5433 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 8.314794 celldm(2)= 1.000000 celldm(3)= 1.832727 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 1.832727 ) 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 0.545635 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Rb 9.00 85.46780 Rb( 1.00) Mn 15.00 54.93800 Mn( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 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 0.1818783), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1818783), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1818783), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1818783), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1818783), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1818783), 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 = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 101955 G-vectors FFT dimensions: ( 48, 48, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.78 Mb ( 734, 70) NL pseudopotentials 0.92 Mb ( 367, 164) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2837) G-vector shells 0.01 Mb ( 1344) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.14 Mb ( 734, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.35 Mb ( 164, 2, 70) Arrays for rho mixing 0.84 Mb ( 6912, 8) Initial potential from superposition of free atoms starting charge 57.95281, renormalised to 58.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 40.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 6.8 secs total energy = -568.47470177 Ry Harris-Foulkes estimate = -569.11823489 Ry estimated scf accuracy < 0.84502897 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 3.3 total cpu time spent up to now is 10.8 secs total energy = -566.85390432 Ry Harris-Foulkes estimate = -570.19880407 Ry estimated scf accuracy < 19.20188795 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 5.2 total cpu time spent up to now is 15.0 secs total energy = -568.07207321 Ry Harris-Foulkes estimate = -569.33131506 Ry estimated scf accuracy < 10.90519018 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 4.4 total cpu time spent up to now is 18.7 secs total energy = -568.89300785 Ry Harris-Foulkes estimate = -568.91947501 Ry estimated scf accuracy < 0.09447670 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 3.2 total cpu time spent up to now is 21.9 secs total energy = -568.89650777 Ry Harris-Foulkes estimate = -568.90193190 Ry estimated scf accuracy < 0.03051915 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-05, avg # of iterations = 1.4 total cpu time spent up to now is 24.5 secs total energy = -568.89619162 Ry Harris-Foulkes estimate = -568.89812460 Ry estimated scf accuracy < 0.01471645 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-05, avg # of iterations = 2.1 total cpu time spent up to now is 27.2 secs total energy = -568.89609522 Ry Harris-Foulkes estimate = -568.89689205 Ry estimated scf accuracy < 0.00534999 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-06, avg # of iterations = 2.9 total cpu time spent up to now is 30.4 secs total energy = -568.89657286 Ry Harris-Foulkes estimate = -568.89660369 Ry estimated scf accuracy < 0.00053185 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-07, avg # of iterations = 3.9 total cpu time spent up to now is 33.6 secs total energy = -568.89663842 Ry Harris-Foulkes estimate = -568.89664113 Ry estimated scf accuracy < 0.00000572 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-09, avg # of iterations = 4.1 total cpu time spent up to now is 37.4 secs total energy = -568.89664210 Ry Harris-Foulkes estimate = -568.89664219 Ry estimated scf accuracy < 0.00000205 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-09, avg # of iterations = 2.8 total cpu time spent up to now is 40.7 secs total energy = -568.89664257 Ry Harris-Foulkes estimate = -568.89664263 Ry estimated scf accuracy < 0.00000032 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-10, avg # of iterations = 2.0 total cpu time spent up to now is 43.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12735 PWs) bands (ev): -70.5971 -70.5971 -70.5955 -70.5955 -40.3852 -40.3852 -40.3625 -40.3625 -39.2543 -39.2543 -39.2179 -39.2179 -39.0782 -39.0782 -39.0744 -39.0744 -20.1082 -20.1082 -20.0236 -20.0236 -4.9440 -4.9440 -4.7082 -4.7082 -4.1628 -4.1628 -4.0592 -4.0592 -3.9216 -3.9216 -3.7708 -3.7708 -2.9430 -2.9430 -2.2006 -2.2006 4.0090 4.0090 5.0428 5.0428 5.4332 5.4332 5.5072 5.5072 5.9103 5.9103 6.0387 6.0387 6.4293 6.4293 7.3989 7.3989 7.6615 7.6615 8.0303 8.0303 8.0921 8.0921 8.1507 8.1507 8.2013 8.2013 8.4987 8.4987 8.6233 8.6233 9.5947 9.5947 9.6765 9.6765 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 0.9992 0.9992 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 k = 0.0000 0.0000 0.1819 ( 12720 PWs) bands (ev): -70.6013 -70.6013 -70.5902 -70.5902 -40.3851 -40.3851 -40.3625 -40.3625 -39.2542 -39.2542 -39.2180 -39.2180 -39.0781 -39.0781 -39.0744 -39.0744 -20.1081 -20.1081 -20.0238 -20.0238 -4.9329 -4.9329 -4.7395 -4.7395 -4.1293 -4.1293 -4.0594 -4.0594 -3.9988 -3.9988 -3.7707 -3.7707 -2.7258 -2.7258 -2.3364 -2.3364 4.0048 4.0048 4.7789 4.7789 5.4571 5.4571 5.5361 5.5361 5.8787 5.8787 6.0053 6.0053 6.4131 6.4131 7.4634 7.4634 7.5987 7.5987 8.0098 8.0098 8.0489 8.0489 8.1274 8.1274 8.1786 8.1786 8.5108 8.5108 9.5821 9.5821 9.6221 9.6221 9.7369 9.7369 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 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 k = 0.0000 0.2000-0.0000 ( 12738 PWs) bands (ev): -70.5986 -70.5986 -70.5939 -70.5939 -40.3830 -40.3830 -40.3647 -40.3647 -39.2509 -39.2509 -39.2215 -39.2215 -39.0779 -39.0779 -39.0748 -39.0748 -20.0967 -20.0967 -20.0281 -20.0281 -4.9659 -4.9659 -4.7754 -4.7754 -4.2002 -4.2002 -4.0846 -4.0846 -3.9376 -3.9376 -3.8121 -3.8121 -2.7017 -2.7017 -2.1701 -2.1701 4.2629 4.2629 4.9878 4.9878 5.0958 5.0958 5.4685 5.4685 5.5646 5.5646 5.8806 5.8806 6.5667 6.5667 7.4345 7.4345 7.6301 7.6301 7.7302 7.7302 7.8675 7.8675 7.9336 7.9336 8.4969 8.4969 8.5021 8.5021 8.6848 8.6848 9.4255 9.4255 9.8430 9.8430 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 0.9999 0.9999 0.8841 0.8841 0.0003 0.0003 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 0.1819 ( 12711 PWs) bands (ev): -70.5986 -70.5986 -70.5918 -70.5918 -40.3830 -40.3830 -40.3647 -40.3647 -39.2508 -39.2508 -39.2215 -39.2215 -39.0778 -39.0778 -39.0748 -39.0748 -20.0965 -20.0965 -20.0283 -20.0283 -4.9690 -4.9690 -4.7922 -4.7922 -4.2054 -4.2054 -4.0767 -4.0767 -3.9301 -3.9301 -3.8244 -3.8244 -2.5843 -2.5843 -2.2446 -2.2446 4.1810 4.1810 4.6900 4.6900 5.2616 5.2616 5.4969 5.4969 5.5610 5.5610 5.8494 5.8494 6.5710 6.5710 7.4807 7.4807 7.5800 7.5800 7.8169 7.8169 7.8683 7.8683 7.9360 7.9360 8.3955 8.3955 8.6546 8.6546 8.8113 8.8113 9.4642 9.4642 9.9739 9.9739 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 0.0129 0.0129 0.0003 0.0003 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 ( 12706 PWs) bands (ev): -70.5966 -70.5966 -70.5931 -70.5931 -40.3774 -40.3774 -40.3704 -40.3704 -39.2419 -39.2419 -39.2308 -39.2308 -39.0769 -39.0769 -39.0758 -39.0758 -20.0698 -20.0698 -20.0436 -20.0436 -5.0013 -5.0013 -4.9262 -4.9262 -4.2248 -4.2248 -4.1332 -4.1332 -3.9189 -3.9189 -3.8103 -3.8103 -2.3465 -2.3465 -2.1657 -2.1657 4.3008 4.3008 4.4055 4.4055 5.1872 5.1872 5.5037 5.5037 5.6105 5.6105 5.6773 5.6773 6.9491 6.9491 7.2616 7.2616 7.4110 7.4110 7.4806 7.4806 7.5775 7.5775 7.5927 7.5927 8.2933 8.2933 8.4534 8.4534 8.8975 8.8975 9.1062 9.1062 10.3039 10.3039 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 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 0.1819 ( 12727 PWs) bands (ev): -70.5968 -70.5968 -70.5943 -70.5943 -40.3774 -40.3774 -40.3704 -40.3704 -39.2419 -39.2419 -39.2307 -39.2307 -39.0769 -39.0769 -39.0758 -39.0758 -20.0698 -20.0698 -20.0436 -20.0436 -5.0118 -5.0118 -4.9327 -4.9327 -4.2283 -4.2283 -4.1372 -4.1372 -3.8960 -3.8960 -3.8076 -3.8076 -2.3239 -2.3239 -2.1654 -2.1654 4.1799 4.1799 4.2187 4.2187 5.3244 5.3244 5.5205 5.5205 5.6116 5.6116 5.6663 5.6663 6.9565 6.9565 7.3305 7.3305 7.4295 7.4295 7.4863 7.4863 7.5500 7.5500 7.5931 7.5931 8.4924 8.4924 8.7039 8.7039 8.8239 8.8239 9.0745 9.0745 9.8119 9.8119 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 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 ( 12711 PWs) bands (ev): -70.5975 -70.5975 -70.5929 -70.5929 -40.3813 -40.3813 -40.3665 -40.3665 -39.2481 -39.2481 -39.2245 -39.2245 -39.0775 -39.0775 -39.0750 -39.0750 -20.0867 -20.0867 -20.0312 -20.0312 -4.9641 -4.9641 -4.8234 -4.8234 -4.2157 -4.2157 -4.1075 -4.1075 -3.9834 -3.9834 -3.7937 -3.7937 -2.5873 -2.5873 -2.1533 -2.1533 4.3293 4.3293 4.9871 4.9871 5.0801 5.0801 5.2242 5.2242 5.5255 5.5255 5.7953 5.7953 6.6463 6.6463 7.3504 7.3504 7.4953 7.4953 7.5331 7.5331 7.7742 7.7742 7.8303 7.8303 8.5390 8.5390 8.6516 8.6516 8.7071 8.7071 8.7719 8.7719 10.2632 10.2632 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 0.2313 0.2313 0.0049 0.0049 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 0.1819 ( 12721 PWs) bands (ev): -70.5982 -70.5982 -70.5927 -70.5927 -40.3813 -40.3813 -40.3665 -40.3665 -39.2482 -39.2482 -39.2245 -39.2245 -39.0775 -39.0775 -39.0750 -39.0750 -20.0866 -20.0866 -20.0313 -20.0313 -4.9683 -4.9683 -4.8339 -4.8339 -4.2398 -4.2398 -4.0916 -4.0916 -3.9647 -3.9647 -3.8026 -3.8026 -2.4973 -2.4973 -2.2090 -2.2090 4.2026 4.2026 4.8785 4.8785 5.0444 5.0444 5.2287 5.2287 5.5524 5.5524 5.8137 5.8137 6.6487 6.6487 7.4329 7.4329 7.5174 7.5174 7.5582 7.5582 7.7682 7.7682 7.8334 7.8334 8.4423 8.4423 8.6749 8.6749 8.7216 8.7216 8.9779 8.9779 10.2381 10.2381 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 0.3192 0.3192 0.0039 0.0039 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 ( 12731 PWs) bands (ev): -70.5963 -70.5963 -70.5949 -70.5949 -40.3769 -40.3769 -40.3712 -40.3712 -39.2411 -39.2411 -39.2321 -39.2321 -39.0766 -39.0766 -39.0757 -39.0757 -20.0639 -20.0639 -20.0427 -20.0427 -4.9756 -4.9756 -4.9249 -4.9249 -4.2523 -4.2523 -4.0944 -4.0944 -3.9787 -3.9787 -3.8115 -3.8115 -2.3597 -2.3597 -2.1878 -2.1878 4.2048 4.2048 4.3918 4.3918 5.3329 5.3329 5.4888 5.4888 5.5560 5.5560 5.6613 5.6613 6.8949 6.8949 7.0509 7.0509 7.3189 7.3189 7.3372 7.3372 7.5996 7.5996 7.7207 7.7207 8.2095 8.2095 8.2811 8.2811 8.8725 8.8725 8.9183 8.9183 10.3686 10.3686 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 0.9391 0.9391 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 0.1819 ( 12734 PWs) bands (ev): -70.5965 -70.5965 -70.5951 -70.5951 -40.3769 -40.3769 -40.3712 -40.3712 -39.2411 -39.2411 -39.2321 -39.2321 -39.0766 -39.0766 -39.0757 -39.0757 -20.0639 -20.0639 -20.0427 -20.0427 -4.9811 -4.9811 -4.9287 -4.9287 -4.2616 -4.2616 -4.1001 -4.1001 -3.9648 -3.9648 -3.8076 -3.8076 -2.3180 -2.3180 -2.1995 -2.1995 4.0771 4.0771 4.2767 4.2767 5.3569 5.3569 5.4812 5.4812 5.5752 5.5752 5.7087 5.7087 6.8984 6.8984 7.1268 7.1268 7.3325 7.3325 7.3628 7.3628 7.6003 7.6003 7.7157 7.7157 8.2881 8.2881 8.3744 8.3744 8.8336 8.8336 8.9429 8.9429 10.0610 10.0610 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 0.9570 0.9570 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 ( 12758 PWs) bands (ev): -70.5976 -70.5976 -70.5957 -70.5957 -40.3754 -40.3754 -40.3732 -40.3732 -39.2388 -39.2388 -39.2352 -39.2352 -39.0760 -39.0760 -39.0756 -39.0756 -20.0519 -20.0519 -20.0437 -20.0437 -4.9570 -4.9570 -4.9394 -4.9394 -4.2298 -4.2298 -4.0905 -4.0905 -3.9860 -3.9860 -3.8516 -3.8516 -2.3497 -2.3497 -2.2661 -2.2661 4.0403 4.0403 4.1375 4.1375 5.5086 5.5086 5.5659 5.5659 5.6542 5.6542 5.7332 5.7332 6.9249 6.9249 6.9430 6.9430 7.0819 7.0819 7.0969 7.0969 7.6361 7.6361 7.8624 7.8624 7.8789 7.8789 8.0632 8.0632 8.7119 8.7119 8.7907 8.7907 10.2382 10.2382 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 0.9999 0.9999 0.0005 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1819 ( 12729 PWs) bands (ev): -70.5958 -70.5958 -70.5954 -70.5954 -40.3753 -40.3753 -40.3732 -40.3732 -39.2387 -39.2387 -39.2352 -39.2352 -39.0759 -39.0759 -39.0756 -39.0756 -20.0519 -20.0519 -20.0438 -20.0438 -4.9574 -4.9574 -4.9396 -4.9396 -4.2372 -4.2372 -4.0869 -4.0869 -3.9947 -3.9947 -3.8528 -3.8528 -2.3129 -2.3129 -2.2688 -2.2688 3.9648 3.9648 4.1182 4.1182 5.4296 5.4296 5.5850 5.5850 5.6473 5.6473 5.7115 5.7115 6.9130 6.9130 7.0231 7.0231 7.0819 7.0819 7.1367 7.1367 7.6412 7.6412 7.8658 7.8658 7.8878 7.8878 8.0808 8.0808 8.7133 8.7133 8.7794 8.7794 10.3629 10.3630 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 0.9998 0.9998 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.7579 ev ! total energy = -568.89664261 Ry Harris-Foulkes estimate = -568.89664261 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -418.00325103 Ry hartree contribution = 225.65743042 Ry xc contribution = -106.87195217 Ry ewald contribution = -269.67848897 Ry smearing contrib. (-TS) = -0.00038085 Ry convergence has been achieved in 12 iterations Writing output data file RbMnAs.save init_run : 1.34s CPU 1.43s WALL ( 1 calls) electrons : 40.08s CPU 40.54s WALL ( 1 calls) Called by init_run: wfcinit : 1.06s CPU 1.10s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 33.74s CPU 34.10s WALL ( 12 calls) sum_band : 5.32s CPU 5.40s WALL ( 12 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.06s CPU 0.06s WALL ( 13 calls) newd : 0.93s CPU 0.96s WALL ( 13 calls) mix_rho : 0.06s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.18s WALL ( 300 calls) cegterg : 31.40s CPU 31.69s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.37s CPU 0.36s WALL ( 144 calls) addusdens : 0.55s CPU 0.56s WALL ( 12 calls) Called by *egterg: h_psi : 21.18s CPU 21.37s WALL ( 622 calls) s_psi : 1.07s CPU 1.11s WALL ( 622 calls) g_psi : 0.06s CPU 0.07s WALL ( 466 calls) cdiaghg : 4.99s CPU 5.04s WALL ( 610 calls) cegterg:over : 1.58s CPU 1.58s WALL ( 466 calls) cegterg:upda : 1.42s CPU 1.39s WALL ( 466 calls) cegterg:last : 0.50s CPU 0.49s WALL ( 144 calls) cdiaghg:chol : 0.28s CPU 0.30s WALL ( 610 calls) cdiaghg:inve : 0.18s CPU 0.19s WALL ( 610 calls) cdiaghg:para : 0.38s CPU 0.33s WALL ( 1220 calls) Called by h_psi: h_psi:vloc : 18.24s CPU 18.39s WALL ( 622 calls) h_psi:vnl : 2.86s CPU 2.88s WALL ( 622 calls) add_vuspsi : 1.46s CPU 1.49s WALL ( 622 calls) General routines calbec : 1.90s CPU 1.90s WALL ( 766 calls) fft : 0.07s CPU 0.08s WALL ( 243 calls) fftw : 20.59s CPU 20.79s WALL ( 125144 calls) Parallel routines fft_scatter : 7.02s CPU 7.21s WALL ( 125387 calls) PWSCF : 44.40s CPU 47.46s WALL This run was terminated on: 13:16:26 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=