Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:28:36 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 105 105 30 3182 3182 489 Max 106 106 31 3184 3184 491 Sum 3805 3805 1099 114595 114595 17637 bravais-lattice index = 14 lattice parameter (alat) = 12.2727 a.u. unit-cell volume = 1186.8203 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 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)= 12.272680 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.675493 celldm(5)= -0.420449 celldm(6)= 0.095942 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.095942 0.995387 0.000000 ) a(3) = ( -0.420449 -0.638098 0.645022 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.096386 0.556485 ) b(2) = ( 0.000000 1.004634 0.993849 ) b(3) = ( 0.000000 0.000000 1.550334 ) PseudoPot. # 1 for S read from file: /users/gautes/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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 51 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.3100667), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 0.6201335), wk = 0.0200000 k( 4) = ( 0.0000000 0.2009269 0.1987698), wk = 0.0200000 k( 5) = ( 0.0000000 0.2009269 0.5088366), wk = 0.0200000 k( 6) = ( 0.0000000 0.2009269 0.8189033), wk = 0.0200000 k( 7) = ( 0.0000000 0.2009269 -0.4213636), wk = 0.0200000 k( 8) = ( 0.0000000 0.2009269 -0.1112969), wk = 0.0200000 k( 9) = ( 0.0000000 0.4018538 0.3975397), wk = 0.0200000 k( 10) = ( 0.0000000 0.4018538 0.7076064), wk = 0.0200000 k( 11) = ( 0.0000000 0.4018538 1.0176731), wk = 0.0200000 k( 12) = ( 0.0000000 0.4018538 -0.2225938), wk = 0.0200000 k( 13) = ( 0.0000000 0.4018538 0.0874729), wk = 0.0200000 k( 14) = ( 0.2500000 -0.0240966 0.1391211), wk = 0.0200000 k( 15) = ( 0.2500000 -0.0240966 0.4491879), wk = 0.0200000 k( 16) = ( 0.2500000 -0.0240966 0.7592546), wk = 0.0200000 k( 17) = ( 0.2500000 -0.0240966 -0.4810123), wk = 0.0200000 k( 18) = ( 0.2500000 -0.0240966 -0.1709456), wk = 0.0200000 k( 19) = ( 0.2500000 0.1768303 0.3378910), wk = 0.0200000 k( 20) = ( 0.2500000 0.1768303 0.6479577), wk = 0.0200000 k( 21) = ( 0.2500000 0.1768303 0.9580244), wk = 0.0200000 k( 22) = ( 0.2500000 0.1768303 -0.2822425), wk = 0.0200000 k( 23) = ( 0.2500000 0.1768303 0.0278242), wk = 0.0200000 k( 24) = ( 0.2500000 0.3777572 0.5366608), wk = 0.0200000 k( 25) = ( 0.2500000 0.3777572 0.8467275), wk = 0.0200000 k( 26) = ( 0.2500000 0.3777572 1.1567943), wk = 0.0200000 k( 27) = ( 0.2500000 0.3777572 -0.0834727), wk = 0.0200000 k( 28) = ( 0.2500000 0.3777572 0.2265941), wk = 0.0200000 k( 29) = ( 0.2500000 -0.4259504 -0.2584185), wk = 0.0200000 k( 30) = ( 0.2500000 -0.4259504 0.0516482), wk = 0.0200000 k( 31) = ( 0.2500000 -0.4259504 0.3617149), wk = 0.0200000 k( 32) = ( 0.2500000 -0.4259504 -0.8785520), wk = 0.0200000 k( 33) = ( 0.2500000 -0.4259504 -0.5684853), wk = 0.0200000 k( 34) = ( 0.2500000 -0.2250235 -0.0596487), wk = 0.0200000 k( 35) = ( 0.2500000 -0.2250235 0.2504180), wk = 0.0200000 k( 36) = ( 0.2500000 -0.2250235 0.5604848), wk = 0.0200000 k( 37) = ( 0.2500000 -0.2250235 -0.6797822), wk = 0.0200000 k( 38) = ( 0.2500000 -0.2250235 -0.3697154), wk = 0.0200000 k( 39) = ( -0.5000000 0.0481932 -0.2782423), wk = 0.0100000 k( 40) = ( -0.5000000 0.0481932 0.0318245), wk = 0.0200000 k( 41) = ( -0.5000000 0.0481932 0.3418912), wk = 0.0200000 k( 42) = ( -0.5000000 0.2491201 -0.0794724), wk = 0.0200000 k( 43) = ( -0.5000000 0.2491201 0.2305943), wk = 0.0200000 k( 44) = ( -0.5000000 0.2491201 0.5406610), wk = 0.0200000 k( 45) = ( -0.5000000 0.2491201 -0.6996059), wk = 0.0200000 k( 46) = ( -0.5000000 0.2491201 -0.3895392), wk = 0.0200000 k( 47) = ( -0.5000000 0.4500469 0.1192974), wk = 0.0200000 k( 48) = ( -0.5000000 0.4500469 0.4293641), wk = 0.0200000 k( 49) = ( -0.5000000 0.4500469 0.7394309), wk = 0.0200000 k( 50) = ( -0.5000000 0.4500469 -0.5008361), wk = 0.0200000 k( 51) = ( -0.5000000 0.4500469 -0.1907693), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0200000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0200000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0200000 k( 14) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0200000 k( 15) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0200000 k( 16) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0200000 k( 17) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0200000 k( 18) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0200000 k( 19) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0200000 k( 20) = ( 0.2500000 0.2000000 0.2000000), wk = 0.0200000 k( 21) = ( 0.2500000 0.2000000 0.4000000), wk = 0.0200000 k( 22) = ( 0.2500000 0.2000000 -0.4000000), wk = 0.0200000 k( 23) = ( 0.2500000 0.2000000 -0.2000000), wk = 0.0200000 k( 24) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0200000 k( 25) = ( 0.2500000 0.4000000 0.2000000), wk = 0.0200000 k( 26) = ( 0.2500000 0.4000000 0.4000000), wk = 0.0200000 k( 27) = ( 0.2500000 0.4000000 -0.4000000), wk = 0.0200000 k( 28) = ( 0.2500000 0.4000000 -0.2000000), wk = 0.0200000 k( 29) = ( 0.2500000 -0.4000000 0.0000000), wk = 0.0200000 k( 30) = ( 0.2500000 -0.4000000 0.2000000), wk = 0.0200000 k( 31) = ( 0.2500000 -0.4000000 0.4000000), wk = 0.0200000 k( 32) = ( 0.2500000 -0.4000000 -0.4000000), wk = 0.0200000 k( 33) = ( 0.2500000 -0.4000000 -0.2000000), wk = 0.0200000 k( 34) = ( 0.2500000 -0.2000000 0.0000000), wk = 0.0200000 k( 35) = ( 0.2500000 -0.2000000 0.2000000), wk = 0.0200000 k( 36) = ( 0.2500000 -0.2000000 0.4000000), wk = 0.0200000 k( 37) = ( 0.2500000 -0.2000000 -0.4000000), wk = 0.0200000 k( 38) = ( 0.2500000 -0.2000000 -0.2000000), wk = 0.0200000 k( 39) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0100000 k( 40) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0200000 k( 41) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0200000 k( 42) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0200000 k( 43) = ( -0.5000000 0.2000000 0.2000000), wk = 0.0200000 k( 44) = ( -0.5000000 0.2000000 0.4000000), wk = 0.0200000 k( 45) = ( -0.5000000 0.2000000 -0.4000000), wk = 0.0200000 k( 46) = ( -0.5000000 0.2000000 -0.2000000), wk = 0.0200000 k( 47) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0200000 k( 48) = ( -0.5000000 0.4000000 0.2000000), wk = 0.0200000 k( 49) = ( -0.5000000 0.4000000 0.4000000), wk = 0.0200000 k( 50) = ( -0.5000000 0.4000000 -0.4000000), wk = 0.0200000 k( 51) = ( -0.5000000 0.4000000 -0.2000000), wk = 0.0200000 Dense grid: 114595 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 814, 38) NL pseudopotentials 1.19 Mb ( 407, 192) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3184) G-vector shells 0.02 Mb ( 2959) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.89 Mb ( 814, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.22 Mb ( 192, 2, 38) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 29.92356, renormalised to 30.00000 Starting wfc are 36 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 4.7 secs per-process dynamical memory: 80.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 18.5 secs total energy = -120.87511118 Ry Harris-Foulkes estimate = -121.15320554 Ry estimated scf accuracy < 0.39157655 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 3.6 total cpu time spent up to now is 31.9 secs total energy = -120.95744775 Ry Harris-Foulkes estimate = -121.07266611 Ry estimated scf accuracy < 0.21171342 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-04, avg # of iterations = 2.3 total cpu time spent up to now is 42.9 secs total energy = -121.01402369 Ry Harris-Foulkes estimate = -121.01889973 Ry estimated scf accuracy < 0.01198447 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-05, avg # of iterations = 5.3 total cpu time spent up to now is 55.7 secs total energy = -121.01668976 Ry Harris-Foulkes estimate = -121.01671838 Ry estimated scf accuracy < 0.00041948 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 7.5 total cpu time spent up to now is 71.1 secs total energy = -121.01680689 Ry Harris-Foulkes estimate = -121.01680325 Ry estimated scf accuracy < 0.00002173 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-08, avg # of iterations = 3.4 total cpu time spent up to now is 84.1 secs total energy = -121.01681488 Ry Harris-Foulkes estimate = -121.01681505 Ry estimated scf accuracy < 0.00000062 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-09, avg # of iterations = 4.0 total cpu time spent up to now is 100.1 secs total energy = -121.01681547 Ry Harris-Foulkes estimate = -121.01681547 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-10, avg # of iterations = 2.4 total cpu time spent up to now is 111.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14373 PWs) bands (ev): -16.5306 -16.5306 -16.3959 -16.3959 -9.7767 -9.7767 -5.8958 -5.8958 -5.4169 -5.4169 -5.1174 -5.1174 -4.1091 -4.1091 -3.9357 -3.9357 -3.7181 -3.7181 -3.5763 -3.5763 0.0333 0.0333 1.1410 1.1410 1.2344 1.2344 3.5269 3.5269 3.9358 3.9358 6.0886 6.0886 6.8849 6.8849 7.3043 7.3043 7.8870 7.8870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3101 ( 14356 PWs) bands (ev): -16.5105 -16.5105 -16.4088 -16.4088 -9.8040 -9.8040 -5.9430 -5.9430 -5.3719 -5.3719 -5.1436 -5.1436 -4.0897 -4.0897 -3.9225 -3.9225 -3.7210 -3.7210 -3.6127 -3.6127 0.0629 0.0629 1.2192 1.2192 1.2867 1.2867 3.5115 3.5115 3.7785 3.7785 6.3215 6.3215 6.7361 6.7361 8.0347 8.0347 8.1809 8.1809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6201 ( 14362 PWs) bands (ev): -16.4776 -16.4776 -16.4296 -16.4296 -9.8499 -9.8499 -6.0095 -6.0095 -5.3244 -5.3244 -5.1994 -5.1994 -4.1333 -4.1333 -3.8542 -3.8542 -3.7383 -3.7383 -3.5616 -3.5616 0.1443 0.1443 1.3031 1.3031 1.3997 1.3997 3.4248 3.4248 3.4893 3.4893 6.1624 6.1624 7.1660 7.1660 7.9726 7.9726 8.3144 8.3144 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2009 0.1988 ( 14359 PWs) bands (ev): -16.5146 -16.5146 -16.4047 -16.4047 -9.8045 -9.8045 -5.9284 -5.9284 -5.3850 -5.3850 -5.1308 -5.1308 -4.0720 -4.0720 -3.9850 -3.9850 -3.6976 -3.6976 -3.6057 -3.6057 0.0361 0.0361 1.2049 1.2049 1.2893 1.2893 3.5213 3.5213 3.7960 3.7960 6.5300 6.5300 6.9920 6.9920 7.4174 7.4174 8.0194 8.0194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2009 0.5088 ( 14350 PWs) bands (ev): -16.4830 -16.4830 -16.4247 -16.4247 -9.8458 -9.8458 -5.9581 -5.9581 -5.3684 -5.3684 -5.1631 -5.1631 -4.1255 -4.1255 -3.8736 -3.8736 -3.7801 -3.7801 -3.5978 -3.5978 0.0859 0.0859 1.2881 1.2881 1.4155 1.4155 3.4354 3.4354 3.6041 3.6041 6.6382 6.6382 6.9069 6.9069 7.9347 7.9347 8.4408 8.4408 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2009 0.8189 ( 14349 PWs) bands (ev): -16.4686 -16.4686 -16.4379 -16.4379 -9.8569 -9.8569 -6.0284 -6.0284 -5.3349 -5.3349 -5.1772 -5.1772 -4.1149 -4.1149 -3.8886 -3.8886 -3.6863 -3.6863 -3.5576 -3.5576 0.1517 0.1517 1.3208 1.3208 1.3804 1.3804 3.4055 3.4055 3.4841 3.4841 6.1949 6.1949 7.3108 7.3108 7.6807 7.6807 8.1016 8.1016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2009-0.4214 ( 14343 PWs) bands (ev): -16.4894 -16.4894 -16.4285 -16.4285 -9.8213 -9.8213 -6.0376 -6.0376 -5.2990 -5.2990 -5.1622 -5.1622 -4.0266 -4.0266 -3.8419 -3.8419 -3.7450 -3.7450 -3.6111 -3.6111 0.1342 0.1342 1.2235 1.2235 1.2931 1.2931 3.5171 3.5171 3.6394 3.6394 5.9784 5.9784 7.2054 7.2054 7.9859 7.9859 8.0887 8.0887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2009-0.1113 ( 14358 PWs) bands (ev): -16.5184 -16.5184 -16.4070 -16.4070 -9.7896 -9.7896 -5.9809 -5.9809 -5.3362 -5.3362 -5.1339 -5.1339 -4.0370 -4.0370 -3.8920 -3.8920 -3.7226 -3.7226 -3.6157 -3.6157 0.0710 0.0710 1.1371 1.1371 1.2526 1.2526 3.5549 3.5549 3.8358 3.8358 6.1459 6.1459 6.5903 6.5903 7.7385 7.7385 8.0283 8.0283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4019 0.3975 ( 14330 PWs) bands (ev): -16.4797 -16.4797 -16.4278 -16.4278 -9.8503 -9.8503 -5.9629 -5.9629 -5.3267 -5.3267 -5.1852 -5.1852 -4.0532 -4.0532 -3.9146 -3.9146 -3.7451 -3.7451 -3.6842 -3.6842 0.0908 0.0908 1.2598 1.2598 1.4315 1.4315 3.3840 3.3840 3.6918 3.6918 6.7988 6.7988 7.0499 7.0499 7.5520 7.5520 8.5595 8.5595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4019 0.7076 ( 14344 PWs) bands (ev): -16.4706 -16.4706 -16.4361 -16.4361 -9.8571 -9.8571 -6.0017 -6.0017 -5.3314 -5.3314 -5.1716 -5.1716 -4.0811 -4.0811 -3.8822 -3.8822 -3.7354 -3.7354 -3.6167 -3.6167 0.1201 0.1201 1.2793 1.2793 1.4126 1.4126 3.3680 3.3680 3.6239 3.6239 6.6499 6.6499 6.9834 6.9834 7.4747 7.4747 8.5547 8.5547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4019 1.0177 ( 14338 PWs) bands (ev): -16.4768 -16.4768 -16.4400 -16.4400 -9.8325 -9.8325 -6.0711 -6.0711 -5.2991 -5.2991 -5.1397 -5.1397 -3.9953 -3.9953 -3.8796 -3.8796 -3.6999 -3.6999 -3.5843 -3.5843 0.1413 0.1413 1.1863 1.1863 1.3275 1.3275 3.5140 3.5140 3.5890 3.5890 6.0899 6.0899 7.4451 7.4451 7.5852 7.5852 8.1436 8.1436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4019-0.2226 ( 14313 PWs) bands (ev): -16.4898 -16.4898 -16.4340 -16.4340 -9.8106 -9.8106 -6.0766 -6.0766 -5.2658 -5.2658 -5.1394 -5.1394 -3.9319 -3.9319 -3.8407 -3.8407 -3.7308 -3.7308 -3.6438 -3.6438 0.1292 0.1292 1.0967 1.0967 1.3142 1.3142 3.5928 3.5928 3.6745 3.6745 5.9584 5.9584 7.1594 7.1594 7.5776 7.5776 8.0912 8.0912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4019 0.0875 ( 14344 PWs) bands (ev): -16.4992 -16.4992 -16.4185 -16.4185 -9.8221 -9.8221 -6.0203 -6.0203 -5.3117 -5.3117 -5.1465 -5.1465 -4.0249 -4.0249 -3.9044 -3.9044 -3.7134 -3.7134 -3.6033 -3.6033 0.0917 0.0917 1.1886 1.1886 1.3063 1.3063 3.5155 3.5155 3.6880 3.6880 6.4837 6.4837 6.9188 6.9188 7.3704 7.3704 8.3022 8.3022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0241 0.1391 ( 14358 PWs) bands (ev): -16.5121 -16.5121 -16.4129 -16.4129 -9.7954 -9.7954 -6.0110 -6.0110 -5.3101 -5.3101 -5.1387 -5.1387 -4.0089 -4.0089 -3.8706 -3.8706 -3.7223 -3.7223 -3.6327 -3.6327 0.0875 0.0875 1.1287 1.1287 1.2672 1.2672 3.5667 3.5667 3.7904 3.7904 6.0974 6.0974 6.6820 6.6820 7.7288 7.7288 8.0725 8.0725 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0241 0.4492 ( 14339 PWs) bands (ev): -16.4832 -16.4832 -16.4342 -16.4342 -9.8257 -9.8257 -6.0540 -6.0540 -5.2956 -5.2956 -5.1563 -5.1563 -4.0125 -4.0125 -3.8508 -3.8508 -3.7298 -3.7298 -3.6028 -3.6028 0.1434 0.1434 1.2136 1.2136 1.3046 1.3046 3.5227 3.5227 3.6060 3.6060 5.9657 5.9657 7.3599 7.3599 7.9544 7.9545 7.9762 7.9762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0241 0.7593 ( 14349 PWs) bands (ev): -16.4675 -16.4675 -16.4389 -16.4389 -9.8579 -9.8579 -6.0245 -6.0245 -5.3406 -5.3406 -5.1688 -5.1688 -4.1099 -4.1099 -3.8905 -3.8905 -3.6923 -3.6923 -3.5627 -3.5627 0.1435 0.1435 1.3155 1.3155 1.3845 1.3845 3.3941 3.3941 3.5144 3.5144 6.2837 6.2837 7.2330 7.2330 7.6183 7.6183 8.1932 8.1932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0241-0.4810 ( 14341 PWs) bands (ev): -16.4830 -16.4830 -16.4247 -16.4247 -9.8462 -9.8462 -5.9521 -5.9521 -5.3662 -5.3662 -5.1627 -5.1627 -4.1081 -4.1081 -3.8967 -3.8967 -3.7688 -3.7688 -3.6188 -3.6188 0.0799 0.0799 1.2807 1.2807 1.4206 1.4206 3.4249 3.4249 3.6371 3.6371 6.7849 6.7849 6.8767 6.8767 7.8062 7.8062 8.4792 8.4793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0241-0.1709 ( 14359 PWs) bands (ev): -16.5124 -16.5124 -16.4065 -16.4065 -9.8081 -9.8081 -5.9485 -5.9485 -5.3658 -5.3658 -5.1352 -5.1352 -4.0585 -4.0585 -3.9726 -3.9726 -3.7058 -3.7058 -3.6032 -3.6032 0.0452 0.0452 1.2025 1.2025 1.2899 1.2899 3.5223 3.5223 3.7762 3.7762 6.5661 6.5661 6.9407 6.9407 7.3890 7.3890 8.0852 8.0852 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1768 0.3379 ( 14347 PWs) bands (ev): -16.4933 -16.4933 -16.4241 -16.4241 -9.8263 -9.8263 -6.0400 -6.0400 -5.3039 -5.3039 -5.1451 -5.1451 -4.0138 -4.0138 -3.8941 -3.8941 -3.7035 -3.7035 -3.6024 -3.6024 0.1075 0.1075 1.1842 1.1842 1.3148 1.3148 3.5112 3.5112 3.6579 3.6579 6.3743 6.3743 7.0523 7.0523 7.3682 7.3682 8.2976 8.2976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1768 0.6480 ( 14370 PWs) bands (ev): -16.4712 -16.4712 -16.4356 -16.4356 -9.8534 -9.8534 -6.0011 -6.0011 -5.3773 -5.3773 -5.1685 -5.1685 -4.1294 -4.1294 -3.9040 -3.9040 -3.6857 -3.6857 -3.5338 -3.5338 0.1624 0.1624 1.3060 1.3060 1.3696 1.3696 3.4313 3.4313 3.4904 3.4904 6.2173 6.2173 7.3742 7.3742 7.8398 7.8398 8.0668 8.0668 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1768 0.9580 ( 14372 PWs) bands (ev): -16.4729 -16.4729 -16.4340 -16.4340 -9.8529 -9.8529 -5.9946 -5.9946 -5.3687 -5.3687 -5.1699 -5.1699 -4.1220 -4.1220 -3.8977 -3.8977 -3.7055 -3.7055 -3.5547 -3.5547 0.1498 0.1498 1.2916 1.2916 1.3861 1.3861 3.4008 3.4008 3.5488 3.5488 6.3334 6.3334 7.2651 7.2651 7.6489 7.6489 8.3858 8.3858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1768-0.2822 ( 14344 PWs) bands (ev): -16.4992 -16.4992 -16.4182 -16.4182 -9.8259 -9.8259 -6.0335 -6.0335 -5.2960 -5.2960 -5.1464 -5.1464 -4.0098 -4.0098 -3.9100 -3.9100 -3.7124 -3.7124 -3.6000 -3.6000 0.0843 0.0843 1.1736 1.1736 1.3161 1.3161 3.5135 3.5135 3.6889 3.6889 6.6243 6.6243 6.9047 6.9047 7.2090 7.2090 8.3107 8.3107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1768 0.0278 ( 14336 PWs) bands (ev): -16.5137 -16.5137 -16.4097 -16.4097 -9.8101 -9.8101 -6.0649 -6.0649 -5.2694 -5.2694 -5.1250 -5.1250 -4.0098 -4.0098 -3.8699 -3.8699 -3.7250 -3.7250 -3.5488 -3.5488 0.0525 0.0525 1.0694 1.0694 1.2933 1.2933 3.6115 3.6115 3.7133 3.7133 6.5047 6.5047 6.8710 6.8710 7.1080 7.1080 8.0925 8.0925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3778 0.5367 ( 14347 PWs) bands (ev): -16.4686 -16.4686 -16.4379 -16.4379 -9.8580 -9.8580 -6.0106 -6.0106 -5.3388 -5.3388 -5.1658 -5.1658 -4.0927 -4.0927 -3.8872 -3.8872 -3.7182 -3.7182 -3.5931 -3.5931 0.1269 0.1269 1.2920 1.2920 1.4029 1.4029 3.3741 3.3741 3.5883 3.5883 6.5208 6.5208 7.0612 7.0612 7.4977 7.4977 8.4661 8.4661 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3778 0.8467 ( 14368 PWs) bands (ev): -16.4724 -16.4724 -16.4345 -16.4345 -9.8528 -9.8528 -6.0037 -6.0037 -5.3679 -5.3679 -5.1739 -5.1739 -4.1300 -4.1300 -3.8972 -3.8972 -3.6908 -3.6908 -3.5393 -3.5393 0.1608 0.1608 1.3055 1.3055 1.3748 1.3748 3.4310 3.4310 3.4865 3.4865 6.1975 6.1975 7.3283 7.3283 7.9419 7.9419 8.0294 8.0294 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3778 1.1568 ( 14330 PWs) bands (ev): -16.4763 -16.4763 -16.4402 -16.4402 -9.8362 -9.8362 -6.0848 -6.0848 -5.2874 -5.2874 -5.1347 -5.1347 -3.9856 -3.9856 -3.8845 -3.8845 -3.6859 -3.6859 -3.5886 -3.5886 0.1326 0.1326 1.1726 1.1726 1.3393 1.3393 3.5007 3.5007 3.5992 3.5992 6.1539 6.1539 7.2839 7.2839 7.5245 7.5245 8.2267 8.2267 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3778-0.0835 ( 14323 PWs) bands (ev): -16.4959 -16.4959 -16.4257 -16.4257 -9.8320 -9.8320 -6.1468 -6.1468 -5.2169 -5.2169 -5.1180 -5.1180 -3.9704 -3.9704 -3.8066 -3.8066 -3.6947 -3.6947 -3.5523 -3.5523 0.0736 0.0736 1.0015 1.0015 1.3568 1.3568 3.5617 3.5617 3.6813 3.6813 6.5195 6.5195 6.8214 6.8214 7.2379 7.2379 8.0577 8.0585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3778 0.2266 ( 14344 PWs) bands (ev): -16.4893 -16.4893 -16.4263 -16.4263 -9.8453 -9.8453 -6.1043 -6.1043 -5.2388 -5.2388 -5.1432 -5.1432 -3.9768 -3.9768 -3.8617 -3.8617 -3.6959 -3.6959 -3.5941 -3.5941 0.0754 0.0754 1.1188 1.1188 1.3665 1.3665 3.4741 3.4741 3.6766 3.6766 6.6851 6.6851 6.9881 6.9881 7.0438 7.0438 8.2417 8.2417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4260-0.2584 ( 14352 PWs) bands (ev): -16.4824 -16.4824 -16.4252 -16.4252 -9.8461 -9.8461 -5.9686 -5.9686 -5.3631 -5.3631 -5.1686 -5.1686 -4.1361 -4.1361 -3.8497 -3.8497 -3.7891 -3.7891 -3.5818 -3.5818 0.0974 0.0974 1.2936 1.2936 1.4110 1.4110 3.4409 3.4409 3.5691 3.5691 6.4885 6.4885 6.9500 6.9500 8.0640 8.0640 8.3747 8.3747 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4260 0.0516 ( 14339 PWs) bands (ev): -16.4847 -16.4847 -16.4328 -16.4328 -9.8248 -9.8248 -6.0560 -6.0560 -5.2837 -5.2837 -5.1631 -5.1631 -4.0127 -4.0127 -3.8387 -3.8387 -3.7396 -3.7396 -3.6128 -3.6128 0.1420 0.1420 1.2197 1.2197 1.3008 1.3008 3.5210 3.5210 3.6149 3.6149 5.9192 5.9192 7.3177 7.3177 7.9332 7.9332 8.1105 8.1105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4260 0.3617 ( 14322 PWs) bands (ev): -16.4699 -16.4699 -16.4521 -16.4521 -9.8309 -9.8309 -6.1537 -6.1537 -5.2293 -5.2293 -5.1038 -5.1038 -3.9112 -3.9112 -3.8053 -3.8053 -3.6864 -3.6864 -3.6352 -3.6352 0.1220 0.1220 1.0322 1.0322 1.3637 1.3637 3.5601 3.5601 3.6629 3.6629 5.9510 5.9510 6.9467 6.9467 7.9780 7.9780 8.2322 8.2322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4260-0.8786 ( 14329 PWs) bands (ev): -16.4736 -16.4736 -16.4409 -16.4409 -9.8563 -9.8563 -6.1456 -6.1456 -5.2408 -5.2408 -5.1140 -5.1140 -3.9708 -3.9708 -3.8426 -3.8426 -3.6414 -3.6414 -3.5987 -3.5987 0.0781 0.0781 1.1017 1.1017 1.3992 1.3992 3.4366 3.4366 3.6569 3.6569 6.5299 6.5299 6.8035 6.8035 7.3669 7.3669 8.1826 8.1826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4260-0.5685 ( 14340 PWs) bands (ev): -16.4616 -16.4616 -16.4444 -16.4444 -9.8654 -9.8654 -6.0248 -6.0248 -5.3294 -5.3294 -5.1318 -5.1318 -4.0590 -4.0590 -3.8329 -3.8329 -3.7786 -3.7786 -3.6350 -3.6350 0.0605 0.0605 1.3213 1.3213 1.4151 1.4151 3.4088 3.4088 3.5947 3.5947 6.6035 6.6035 7.0206 7.0206 7.5415 7.5415 8.4962 8.4963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2250-0.0596 ( 14354 PWs) bands (ev): -16.5064 -16.5064 -16.4126 -16.4126 -9.8074 -9.8074 -5.9670 -5.9670 -5.3492 -5.3492 -5.1524 -5.1524 -4.0776 -4.0776 -3.8910 -3.8910 -3.7381 -3.7381 -3.6140 -3.6140 0.0820 0.0820 1.2255 1.2255 1.2834 1.2834 3.5103 3.5103 3.7501 3.7501 6.2003 6.2003 6.8076 6.8076 8.0485 8.0485 8.3155 8.3156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2250 0.2504 ( 14342 PWs) bands (ev): -16.4910 -16.4910 -16.4331 -16.4331 -9.8084 -9.8084 -6.0807 -6.0807 -5.2443 -5.2443 -5.1501 -5.1501 -3.8856 -3.8856 -3.8178 -3.8178 -3.7872 -3.7872 -3.6782 -3.6782 0.1335 0.1335 1.1140 1.1140 1.3046 1.3046 3.5913 3.5913 3.7099 3.7099 5.7069 5.7069 7.0926 7.0926 8.0095 8.0095 8.2819 8.2819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2250 0.5605 ( 14332 PWs) bands (ev): -16.4629 -16.4629 -16.4528 -16.4528 -9.8443 -9.8443 -6.1222 -6.1222 -5.2589 -5.2589 -5.1261 -5.1261 -3.9741 -3.9741 -3.8573 -3.8573 -3.6671 -3.6671 -3.6065 -3.6065 0.1278 0.1278 1.1605 1.1605 1.3611 1.3611 3.4895 3.4895 3.5847 3.5847 6.0615 6.0615 7.0820 7.0820 7.8723 7.8723 8.2581 8.2581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2250-0.6798 ( 14337 PWs) bands (ev): -16.4604 -16.4604 -16.4456 -16.4456 -9.8654 -9.8654 -6.0333 -6.0333 -5.3322 -5.3322 -5.1307 -5.1307 -4.0788 -4.0788 -3.8456 -3.8456 -3.7500 -3.7500 -3.6103 -3.6103 0.0694 0.0694 1.3393 1.3393 1.4010 1.4010 3.4249 3.4249 3.5427 3.5427 6.6352 6.6352 6.8299 6.8299 7.6266 7.6266 8.5597 8.5597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2250-0.3697 ( 14327 PWs) bands (ev): -16.4876 -16.4876 -16.4206 -16.4206 -9.8421 -9.8421 -5.9222 -5.9222 -5.4031 -5.4031 -5.1333 -5.1333 -4.1041 -4.1041 -3.9708 -3.9708 -3.7285 -3.7285 -3.6325 -3.6325 0.0297 0.0297 1.3014 1.3014 1.4216 1.4216 3.5001 3.5001 3.6118 3.6118 6.7823 6.7823 7.0284 7.0284 8.0557 8.0557 8.3022 8.3026 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0482-0.2782 ( 14310 PWs) bands (ev): -16.4813 -16.4813 -16.4423 -16.4423 -9.8142 -9.8142 -6.0901 -6.0901 -5.2605 -5.2605 -5.1362 -5.1362 -3.9020 -3.9020 -3.8524 -3.8524 -3.7409 -3.7409 -3.6310 -3.6310 0.1387 0.1387 1.0879 1.0879 1.3264 1.3264 3.5954 3.5954 3.6505 3.6505 5.9309 5.9309 7.3219 7.3219 7.5292 7.5292 8.1844 8.1844 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0482 0.0318 ( 14335 PWs) bands (ev): -16.4871 -16.4871 -16.4300 -16.4300 -9.8297 -9.8297 -6.0554 -6.0554 -5.3007 -5.3007 -5.1421 -5.1421 -4.0042 -4.0042 -3.8895 -3.8895 -3.6956 -3.6956 -3.5974 -3.5974 0.1215 0.1215 1.1818 1.1818 1.3222 1.3222 3.5083 3.5083 3.6309 3.6309 6.2689 6.2689 7.2121 7.2121 7.3805 7.3805 8.2654 8.2654 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0482 0.3419 ( 14341 PWs) bands (ev): -16.4753 -16.4753 -16.4317 -16.4317 -9.8541 -9.8541 -5.9822 -5.9822 -5.3156 -5.3156 -5.1882 -5.1882 -4.0589 -4.0589 -3.8816 -3.8816 -3.7590 -3.7590 -3.6648 -3.6648 0.1066 0.1066 1.2613 1.2613 1.4272 1.4272 3.3674 3.3674 3.6766 3.6766 6.8052 6.8052 6.9544 6.9544 7.4897 7.4897 8.5952 8.5952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2491-0.0795 ( 14336 PWs) bands (ev): -16.4781 -16.4781 -16.4391 -16.4391 -9.8292 -9.8292 -6.0652 -6.0652 -5.2961 -5.2961 -5.1489 -5.1489 -4.0026 -4.0026 -3.8614 -3.8614 -3.7175 -3.7175 -3.5925 -3.5925 0.1473 0.1473 1.2029 1.2029 1.3156 1.3156 3.5265 3.5265 3.5830 3.5830 5.9822 5.9822 7.4696 7.4696 7.8984 7.8984 7.9384 7.9384 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2491 0.2306 ( 14355 PWs) bands (ev): -16.4779 -16.4779 -16.4294 -16.4294 -9.8495 -9.8495 -5.9829 -5.9829 -5.3604 -5.3604 -5.1750 -5.1750 -4.1277 -4.1277 -3.8737 -3.8737 -3.7447 -3.7447 -3.5715 -3.5715 0.1295 0.1295 1.2873 1.2873 1.4004 1.4004 3.4096 3.4096 3.5680 3.5680 6.4024 6.4024 7.0809 7.0809 7.8484 7.8485 8.3836 8.3837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2491 0.5407 ( 14351 PWs) bands (ev): -16.4672 -16.4672 -16.4392 -16.4392 -9.8612 -9.8612 -6.0115 -6.0115 -5.3170 -5.3170 -5.1615 -5.1615 -4.0580 -4.0580 -3.8549 -3.8549 -3.7580 -3.7580 -3.6523 -3.6523 0.0915 0.0915 1.2888 1.2888 1.4220 1.4220 3.3734 3.3734 3.6369 3.6369 6.7036 6.7036 6.9436 6.9436 7.4992 7.4992 8.6544 8.6544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2491-0.6996 ( 14339 PWs) bands (ev): -16.4848 -16.4848 -16.4305 -16.4305 -9.8488 -9.8488 -6.1176 -6.1176 -5.2399 -5.2399 -5.1339 -5.1339 -3.9740 -3.9740 -3.8574 -3.8574 -3.6767 -3.6767 -3.5960 -3.5960 0.0783 0.0783 1.1133 1.1133 1.3766 1.3766 3.4619 3.4619 3.6687 3.6687 6.6330 6.6330 6.9259 6.9259 7.1389 7.1389 8.2239 8.2239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2491-0.3895 ( 14302 PWs) bands (ev): -16.4820 -16.4820 -16.4401 -16.4401 -9.8287 -9.8287 -6.1411 -6.1411 -5.2351 -5.2351 -5.1097 -5.1097 -3.9381 -3.9381 -3.8196 -3.8196 -3.6708 -3.6708 -3.6180 -3.6180 0.1105 0.1105 1.0308 1.0308 1.3570 1.3570 3.5660 3.5660 3.6604 3.6604 6.1394 6.1394 6.9475 6.9475 7.6205 7.6205 8.0879 8.0879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4500 0.1193 ( 14354 PWs) bands (ev): -16.4728 -16.4728 -16.4339 -16.4339 -9.8537 -9.8537 -6.0265 -6.0265 -5.3194 -5.3194 -5.1982 -5.1982 -4.1226 -4.1226 -3.8769 -3.8769 -3.6966 -3.6966 -3.5585 -3.5585 0.1592 0.1592 1.3137 1.3137 1.3881 1.3881 3.4172 3.4172 3.4632 3.4632 6.1081 6.1081 7.3402 7.3402 7.7483 7.7483 8.1836 8.1836 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4500 0.4294 ( 14338 PWs) bands (ev): -16.4648 -16.4648 -16.4414 -16.4414 -9.8610 -9.8610 -6.0376 -6.0376 -5.3251 -5.3251 -5.1610 -5.1610 -4.1029 -4.1029 -3.8725 -3.8725 -3.7005 -3.7005 -3.5811 -3.5811 0.1211 0.1211 1.3350 1.3350 1.3866 1.3866 3.4066 3.4066 3.4977 3.4977 6.3475 6.3475 7.0179 7.0179 7.7775 7.7775 8.1813 8.1813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4500 0.7394 ( 14315 PWs) bands (ev): -16.4731 -16.4731 -16.4411 -16.4411 -9.8600 -9.8600 -6.1552 -6.1552 -5.2344 -5.2344 -5.1112 -5.1112 -3.9694 -3.9694 -3.8313 -3.8313 -3.6365 -3.6365 -3.5964 -3.5964 0.0661 0.0661 1.0883 1.0883 1.4104 1.4104 3.4246 3.4246 3.6698 3.6698 6.5253 6.5253 6.8654 6.8654 7.3517 7.3517 8.1076 8.1076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4500-0.5008 ( 14291 PWs) bands (ev): -16.4830 -16.4830 -16.4367 -16.4367 -9.8521 -9.8521 -6.2102 -6.2102 -5.1750 -5.1750 -5.1135 -5.1135 -3.9477 -3.9477 -3.7814 -3.7814 -3.6485 -3.6485 -3.5181 -3.5181 0.0648 0.0648 0.9232 0.9232 1.4111 1.4111 3.4569 3.4569 3.7434 3.7434 6.4224 6.4224 6.8223 6.8223 7.5180 7.5180 7.9156 7.9160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4500-0.1908 ( 14327 PWs) bands (ev): -16.4637 -16.4637 -16.4517 -16.4517 -9.8481 -9.8481 -6.1302 -6.1302 -5.2571 -5.2571 -5.1186 -5.1186 -3.9729 -3.9729 -3.8574 -3.8574 -3.6554 -3.6554 -3.6020 -3.6020 0.1156 0.1156 1.1434 1.1434 1.3737 1.3737 3.4700 3.4700 3.6037 3.6037 6.1808 6.1808 6.9696 6.9696 7.7035 7.7035 8.3344 8.3344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.7380 ev ! total energy = -121.01681550 Ry Harris-Foulkes estimate = -121.01681550 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -31.61971003 Ry hartree contribution = 25.23802940 Ry xc contribution = -22.87024139 Ry ewald contribution = -91.76489349 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file CsS.save init_run : 3.29s CPU 3.50s WALL ( 1 calls) electrons : 105.20s CPU 107.10s WALL ( 1 calls) Called by init_run: wfcinit : 2.76s CPU 2.84s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 91.47s CPU 93.05s WALL ( 8 calls) sum_band : 11.66s CPU 11.80s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.06s WALL ( 9 calls) newd : 2.15s CPU 2.18s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.62s CPU 0.67s WALL ( 867 calls) cegterg : 78.03s CPU 78.57s WALL ( 408 calls) Called by sum_band: sum_band:bec : 0.90s CPU 0.93s WALL ( 408 calls) addusdens : 0.44s CPU 0.44s WALL ( 8 calls) Called by *egterg: h_psi : 59.88s CPU 60.33s WALL ( 2218 calls) s_psi : 2.99s CPU 3.04s WALL ( 2218 calls) g_psi : 0.16s CPU 0.16s WALL ( 1759 calls) cdiaghg : 9.22s CPU 9.27s WALL ( 2167 calls) cegterg:over : 2.58s CPU 2.56s WALL ( 1759 calls) cegterg:upda : 2.85s CPU 2.85s WALL ( 1759 calls) cegterg:last : 0.58s CPU 0.61s WALL ( 409 calls) cdiaghg:chol : 0.56s CPU 0.58s WALL ( 2167 calls) cdiaghg:inve : 0.30s CPU 0.29s WALL ( 2167 calls) cdiaghg:para : 0.50s CPU 0.53s WALL ( 4334 calls) Called by h_psi: h_psi:vloc : 51.72s CPU 52.18s WALL ( 2218 calls) h_psi:vnl : 7.97s CPU 7.94s WALL ( 2218 calls) add_vuspsi : 4.50s CPU 4.51s WALL ( 2218 calls) General routines calbec : 4.52s CPU 4.44s WALL ( 2626 calls) fft : 0.07s CPU 0.08s WALL ( 167 calls) fftw : 56.97s CPU 57.51s WALL ( 222344 calls) Parallel routines fft_scatter : 19.42s CPU 19.73s WALL ( 222511 calls) PWSCF : 1m53.57s CPU 1m59.57s WALL This run was terminated on: 17:30:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=