Hello I am trying to do band structure calculations for Ternary Bi2Te2S.But I am getting a positive TOTAL energy . I have checked my crystal structure with Xcrysden, looks okay to me. please is this related to my generated coordinate? my INPUT FILE &CONTROL calculation='scf' restart_mode='from_scratch', prefix='Bi2Te2SRH_exc1', tstress = .true. tprnfor = .true. pseudo_dir ='/home/alhas/Alhas/espresso-5.0.2/pseudo/' , outdir='/home/alhas/Alhas/espresso-5.0.2/bin/' , / &SYSTEM ibrav = 5, a = 10.931, cosab = 0.922901387, nat = 5, ntyp = 3, ecutwfc = 20 ,
/ &ELECTRONS conv_thr = 1.0d-8 startingwfc = 'atomic' , mixing_mode = 'plain' , mixing_beta = 0.7 , / ATOMIC_SPECIES Bi 208.9804 Bi.pbe-hgh.UPF Te 127.6 Te.pbe-hgh.UPF S 32.065 S.pbe-hgh.UPF ATOMIC_POSITIONS (angstrom) Bi 0.38788600000000 0.38788600000000 0.38788600000000 Bi 0.61211400000000 0.61211400000000 0.61211400000000 Te 0.77733500000000 0.77733500000000 0.77733500000000 Te 0.22266500000000 0.22266500000000 0.22266500000000 S 0.00000000000000 0.00000000000000 0.00000000000000 K_POINTS (automatic) 7 7 1 0 0 0 and the OUT PUT FILE LOOK LIKE Program PWSCF v.5.0.2 (svn rev. 9392) starts on 12Jan2014 at 11:44:27 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.php Serial version 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 Waiting for input... Reading input from standard input G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1051 1051 343 13881 13881 2655 bravais-lattice index = 5 lattice parameter (alat) = 20.6566 a.u. unit-cell volume = 1146.3712 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 14 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 80.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA-PW-PBX-PBC ( 1 4 3 4 0) EXX-fraction = 0.00 celldm(1)= 20.656596 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.922901 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.196340 -0.113357 0.973961 ) a(2) = ( 0.000000 0.226714 0.973961 ) a(3) = ( -0.196340 -0.113357 0.973961 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 2.546606 -1.470284 0.342245 ) b(2) = ( 0.000000 2.940567 0.342245 ) b(3) = ( -2.546606 -1.470284 0.342245 ) PseudoPot. # 1 for Bi read from file: /home/alhas/Alhas/espresso-5. 0.2/pseudo/Bi.pbe-hgh.UPF MD5 check sum: fa1107c6db4de18592e3d11c2e594848 Pseudo is Norm-conserving, Zval = 5.0 Generated in analytical, separable form Using radial grid of 1283 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 PseudoPot. # 2 for Te read from file: /home/alhas/Alhas/espresso-5.0.2/pseudo/Te.pbe-hgh.UPF MD5 check sum: fc0a86712a641bf9485b17524305deab Pseudo is Norm-conserving, Zval = 6.0 Generated in analytical, separable form Using radial grid of 1245 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 PseudoPot. # 3 for S read from file: /home/alhas/Alhas/espresso-5.0.2/pseudo/S.pbe-hgh.UPF MD5 check sum: f6198a88890a2400cb0813e3da6c62fb Pseudo is Norm-conserving, Zval = 6.0 Generated in analytical, separable form Using radial grid of 1151 points, 3 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 atomic species valence mass pseudopotential Bi 5.00 208.98040 Bi( 1.00) Te 6.00 127.60000 Te( 1.00) S 6.00 32.06500 S( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Bi tau( 1) = ( 0.0354850 0.0354850 0.0354850 ) 2 Bi tau( 2) = ( 0.0559980 0.0559980 0.0559980 ) 3 Te tau( 3) = ( 0.0711129 0.0711129 0.0711129 ) 4 Te tau( 4) = ( 0.0203700 0.0203700 0.0203700 ) 5 S tau( 5) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 64 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0408163 k( 2) = ( 0.0000000 0.4200810 0.0488921), wk = 0.0544218 k( 3) = ( 0.0000000 0.8401620 0.0977843), wk = 0.0544218 k( 4) = ( 0.0000000 1.2602430 0.1466764), wk = 0.0544218 k( 5) = ( 0.3638008 0.2100405 0.0977843), wk = 0.0272109 k( 6) = ( 0.3638008 0.6301215 0.1466764), wk = 0.0272109 k( 7) = ( 0.3638008 1.0502025 0.1955685), wk = 0.0272109 k( 8) = ( 0.3638008 -1.4702835 -0.0977843), wk = 0.0272109 k( 9) = ( 0.3638008 -1.0502025 -0.0488921), wk = 0.0272109 k( 10) = ( 0.3638008 -0.6301215 -0.0000000), wk = 0.0272109 k( 11) = ( 0.7276016 0.4200810 0.1955685), wk = 0.0272109 k( 12) = ( 0.7276016 0.8401620 0.2444606), wk = 0.0272109 k( 13) = ( 0.7276016 -1.6803240 -0.0488921), wk = 0.0272109 k( 14) = ( 0.7276016 -1.2602430 -0.0000000), wk = 0.0272109 k( 15) = ( 1.0914025 0.6301215 0.2933528), wk = 0.0272109 k( 16) = ( 1.0914025 -1.8903645 -0.0000000), wk = 0.0272109 k( 17) = ( -0.3638008 -0.2100405 0.0488921), wk = 0.0544218 k( 18) = ( 0.3638008 -0.2100405 0.0488921), wk = 0.0544218 k( 19) = ( -0.7276016 -0.4200810 0.0977843), wk = 0.0544218 k( 20) = ( 0.7276016 -0.4200810 0.0977843), wk = 0.0544218 k( 21) = ( -1.0914025 -0.6301215 0.1466764), wk = 0.0544218 k( 22) = ( 1.0914025 -0.6301215 0.1466764), wk = 0.0544218 k( 23) = ( 0.3638008 -0.2100405 -0.0977843), wk = 0.0272109 k( 24) = ( 0.0000000 -0.4200810 0.0977843), wk = 0.0272109 k( 25) = ( 0.3638008 -0.6301215 -0.1466764), wk = 0.0272109 k( 26) = ( -0.7276016 0.0000000 0.1466764), wk = 0.0272109 k( 27) = ( 0.3638008 -0.6301215 0.1466764), wk = 0.0272109 k( 28) = ( -0.7276016 -0.0000000 -0.1466764), wk = 0.0272109 k( 29) = ( 0.3638008 0.6301215 -0.1466764), wk = 0.0272109 k( 30) = ( 0.3638008 -1.0502025 -0.1955685), wk = 0.0272109 k( 31) = ( -1.0914025 -0.2100405 0.1955685), wk = 0.0272109 k( 32) = ( 0.7276016 -0.8401620 0.1955685), wk = 0.0272109 k( 33) = ( -1.0914025 0.2100405 -0.1955685), wk = 0.0272109 k( 34) = ( 0.7276016 0.8401620 -0.1955685), wk = 0.0272109 k( 35) = ( 0.3638008 1.4702835 0.0977843), wk = 0.0272109 k( 36) = ( 1.0914025 1.0502025 -0.0977843), wk = 0.0272109 k( 37) = ( -1.4552033 0.4200810 -0.0977843), wk = 0.0272109 k( 38) = ( 1.0914025 -1.0502025 0.0977843), wk = 0.0272109 k( 39) = ( -1.4552033 -0.4200810 0.0977843), wk = 0.0272109 k( 40) = ( 0.3638008 1.0502025 0.0488921), wk = 0.0272109 k( 41) = ( 0.7276016 0.8401620 -0.0488921), wk = 0.0272109 k( 42) = ( -1.0914025 0.2100405 -0.0488921), wk = 0.0272109 k( 43) = ( 0.7276016 -0.8401620 0.0488921), wk = 0.0272109 k( 44) = ( -1.0914025 -0.2100405 0.0488921), wk = 0.0272109 k( 45) = ( 0.3638008 0.6301215 0.0000000), wk = 0.0272109 k( 46) = ( -0.7276016 0.0000000 -0.0000000), wk = 0.0272109 k( 47) = ( 0.7276016 -0.4200810 -0.1955685), wk = 0.0272109 k( 48) = ( 0.0000000 -0.8401620 0.1955685), wk = 0.0272109 k( 49) = ( 0.7276016 -0.8401620 -0.2444606), wk = 0.0272109 k( 50) = ( -1.0914025 0.2100405 0.2444606), wk = 0.0272109 k( 51) = ( 0.3638008 -1.0502025 0.2444606), wk = 0.0272109 k( 52) = ( -1.0914025 -0.2100405 -0.2444606), wk = 0.0272109 k( 53) = ( 0.3638008 1.0502025 -0.2444606), wk = 0.0272109 k( 54) = ( 0.7276016 1.6803240 0.0488921), wk = 0.0272109 k( 55) = ( 1.0914025 1.4702835 -0.0488921), wk = 0.0272109 k( 56) = ( -1.8190041 0.2100405 -0.0488921), wk = 0.0272109 k( 57) = ( 1.0914025 -1.4702835 0.0488921), wk = 0.0272109 k( 58) = ( -1.8190041 -0.2100405 0.0488921), wk = 0.0272109 k( 59) = ( 0.7276016 1.2602430 0.0000000), wk = 0.0272109 k( 60) = ( -1.4552033 -0.0000000 -0.0000000), wk = 0.0272109 k( 61) = ( 1.0914025 -0.6301215 -0.2933528), wk = 0.0272109 k( 62) = ( 0.0000000 -1.2602430 0.2933528), wk = 0.0272109 k( 63) = ( 1.0914025 1.8903645 0.0000000), wk = 0.0272109 k( 64) = ( -2.1828049 0.0000000 -0.0000000), wk = 0.0272109 Dense grid: 13881 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 1740, 14) NL pseudopotentials 1.62 Mb ( 1740, 61) Each V/rho on FFT grid 3.30 Mb ( 216000) Each G-vector array 0.11 Mb ( 13881) G-vector shells 0.01 Mb ( 1172) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.49 Mb ( 1740, 56) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each <psi_i|beta_j> matrix 0.01 Mb ( 61, 14) Arrays for rho mixing 26.37 Mb ( 216000, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.002796 starting charge 22.99993, renormalised to 28.00000 negative rho (up, down): 0.340E-02 0.000E+00 Starting wfc are 45 randomized atomic wfcs total cpu time spent up to now is 31.9 secs per-process dynamical memory: 26.9 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 76.2 secs total energy = 310.63910576 Ry Harris-Foulkes estimate = 306.54374577 Ry estimated scf accuracy < 5.58671276 Ry iteration # 2 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.0 total cpu time spent up to now is 126.8 secs total energy = 311.43836344 Ry Harris-Foulkes estimate = 304.50821707 Ry estimated scf accuracy < 17.94894679 Ry iteration # 3 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 173.6 secs total energy = 308.51687266 Ry Harris-Foulkes estimate = 307.40277691 Ry estimated scf accuracy < 3.83259108 Ry iteration # 4 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 206.1 secs total energy = 308.15523825 Ry Harris-Foulkes estimate = 307.87303161 Ry estimated scf accuracy < 0.83529219 Ry iteration # 5 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-03, avg # of iterations = 4.3 total cpu time spent up to now is 238.2 secs total energy = 308.03666033 Ry Harris-Foulkes estimate = 307.98197122 Ry estimated scf accuracy < 0.12237080 Ry iteration # 6 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-04, avg # of iterations = 5.3 total cpu time spent up to now is 275.1 secs total energy = 308.00201433 Ry Harris-Foulkes estimate = 307.99739432 Ry estimated scf accuracy < 0.01107009 Ry iteration # 7 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-05, avg # of iterations = 7.7 total cpu time spent up to now is 317.3 secs total energy = 307.99638800 Ry Harris-Foulkes estimate = 307.99413520 Ry estimated scf accuracy < 0.00743993 Ry iteration # 8 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-05, avg # of iterations = 4.4 total cpu time spent up to now is 346.7 secs total energy = 307.99591142 Ry Harris-Foulkes estimate = 307.99538810 Ry estimated scf accuracy < 0.00154320 Ry iteration # 9 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-06, avg # of iterations = 6.7 total cpu time spent up to now is 385.5 secs total energy = 307.99567366 Ry Harris-Foulkes estimate = 307.99515417 Ry estimated scf accuracy < 0.00240390 Ry iteration # 10 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-06, avg # of iterations = 6.3 total cpu time spent up to now is 416.2 secs total energy = 307.99540908 Ry Harris-Foulkes estimate = 307.99536537 Ry estimated scf accuracy < 0.00021549 Ry iteration # 11 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-07, avg # of iterations = 5.3 total cpu time spent up to now is 446.2 secs total energy = 307.99538489 Ry Harris-Foulkes estimate = 307.99537273 Ry estimated scf accuracy < 0.00005225 Ry iteration # 12 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 6.4 total cpu time spent up to now is 480.2 secs total energy = 307.99537052 Ry Harris-Foulkes estimate = 307.99536595 Ry estimated scf accuracy < 0.00003550 Ry iteration # 13 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 1.2 total cpu time spent up to now is 504.0 secs total energy = 307.99537535 Ry Harris-Foulkes estimate = 307.99536956 Ry estimated scf accuracy < 0.00001829 Ry iteration # 14 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-08, avg # of iterations = 6.5 total cpu time spent up to now is 540.4 secs total energy = 307.99536905 Ry Harris-Foulkes estimate = 307.99536224 Ry estimated scf accuracy < 0.00008863 Ry iteration # 15 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-08, avg # of iterations = 2.2 total cpu time spent up to now is 565.0 secs total energy = 307.99537093 Ry Harris-Foulkes estimate = 307.99536822 Ry estimated scf accuracy < 0.00004959 Ry iteration # 16 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-08, avg # of iterations = 1.7 total cpu time spent up to now is 589.9 secs total energy = 307.99537315 Ry Harris-Foulkes estimate = 307.99537023 Ry estimated scf accuracy < 0.00003088 Ry iteration # 17 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-08, avg # of iterations = 6.1 total cpu time spent up to now is 620.9 secs total energy = 307.99536838 Ry Harris-Foulkes estimate = 307.99536834 Ry estimated scf accuracy < 0.00000356 Ry iteration # 18 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 2.5 total cpu time spent up to now is 646.4 secs total energy = 307.99536851 Ry Harris-Foulkes estimate = 307.99536814 Ry estimated scf accuracy < 0.00000471 Ry iteration # 19 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 1.1 total cpu time spent up to now is 671.3 secs total energy = 307.99536876 Ry Harris-Foulkes estimate = 307.99536846 Ry estimated scf accuracy < 0.00000321 Ry iteration # 20 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 2.9 total cpu time spent up to now is 697.5 secs total energy = 307.99536860 Ry Harris-Foulkes estimate = 307.99536860 Ry estimated scf accuracy < 0.00000054 Ry iteration # 21 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-09, avg # of iterations = 5.7 total cpu time spent up to now is 728.7 secs total energy = 307.99536848 Ry Harris-Foulkes estimate = 307.99536848 Ry estimated scf accuracy < 0.00000003 Ry iteration # 22 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-11, avg # of iterations = 6.3 total cpu time spent up to now is 762.6 secs total energy = 307.99536847 Ry Harris-Foulkes estimate = 307.99536847 Ry estimated scf accuracy < 0.00000002 Ry iteration # 23 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-11, avg # of iterations = 2.6 total cpu time spent up to now is 788.2 secs total energy = 307.99536846 Ry Harris-Foulkes estimate = 307.99536847 Ry estimated scf accuracy < 0.00000001 Ry iteration # 24 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-11, avg # of iterations = 6.4 total cpu time spent up to now is 827.1 secs total energy = 307.99536845 Ry Harris-Foulkes estimate = 307.99536845 Ry estimated scf accuracy < 0.00000020 Ry iteration # 25 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-11, avg # of iterations = 1.0 total cpu time spent up to now is 851.2 secs total energy = 307.99536846 Ry Harris-Foulkes estimate = 307.99536845 Ry estimated scf accuracy < 0.00000021 Ry iteration # 26 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-11, avg # of iterations = 6.4 total cpu time spent up to now is 886.0 secs total energy = 307.99536846 Ry Harris-Foulkes estimate = 307.99536845 Ry estimated scf accuracy < 0.00000018 Ry iteration # 27 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-11, avg # of iterations = 1.0 total cpu time spent up to now is 910.6 secs total energy = 307.99536846 Ry Harris-Foulkes estimate = 307.99536846 Ry estimated scf accuracy < 0.00000016 Ry iteration # 28 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-11, avg # of iterations = 1.0 total cpu time spent up to now is 936.1 secs total energy = 307.99536847 Ry Harris-Foulkes estimate = 307.99536846 Ry estimated scf accuracy < 0.00000015 Ry iteration # 29 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-11, avg # of iterations = 6.5 total cpu time spent up to now is 975.9 secs total energy = 307.99536847 Ry Harris-Foulkes estimate = 307.99536846 Ry estimated scf accuracy < 0.00000002 Ry iteration # 30 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-11, avg # of iterations = 5.0 total cpu time spent up to now is 1005.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1709 PWs) bands (ev): -51.5827 -25.8230 -24.9786 -24.7451 -7.3209 -2.4046 -2.0725 -0.7164 -0.4321 2.2907 3.0790 3.6528 4.2659 4.4055 k = 0.0000 0.4201 0.0489 ( 1728 PWs) bands (ev): -51.5875 -25.8654 -24.9981 -24.7862 -7.1371 -2.3388 -2.1848 -0.6728 -0.4611 2.2550 3.3082 3.7701 4.2621 4.4451 k = 0.0000 0.8402 0.0978 ( 1737 PWs) bands (ev): -51.5842 -25.9430 -25.0261 -24.8229 -6.7292 -2.4595 -1.9952 -0.5543 -0.5109 2.2858 3.5318 3.9686 4.3385 4.4107 k = 0.0000 1.2602 0.1467 ( 1739 PWs) bands (ev): -51.5793 -26.0107 -25.0536 -24.8569 -6.4202 -2.6050 -1.5863 -0.5938 -0.4676 2.3259 3.5227 4.0177 4.2123 4.3526 k = 0.3638 0.2100 0.0978 ( 1727 PWs) bands (ev): -51.5849 -25.8776 -25.0006 -24.7795 -7.1029 -2.3353 -2.0248 -0.6946 -0.4733 2.0960 3.3137 3.7930 4.3369 4.4321 k = 0.3638 0.6301 0.1467 ( 1724 PWs) bands (ev): -51.5758 -25.9488 -25.0310 -24.7830 -6.7083 -2.2618 -1.9605 -0.5997 -0.4844 2.0695 3.5094 3.8917 4.3356 4.3894 k = 0.3638 1.0502 0.1956 ( 1734 PWs) bands (ev): -51.5763 -26.0197 -25.0445 -24.8331 -6.3961 -2.4247 -1.5739 -0.5971 -0.4894 2.2122 3.5677 3.8524 4.1411 4.3317 k = 0.3638-1.4703-0.0978 ( 1728 PWs) bands (ev): -51.5737 -26.0145 -25.0551 -24.8640 -6.3691 -2.4776 -1.6100 -0.6002 -0.4374 2.3721 3.5607 3.9355 4.1776 4.3566 k = 0.3638-1.0502-0.0489 ( 1735 PWs) bands (ev): -51.5855 -25.9494 -25.0264 -24.8855 -6.6509 -2.3996 -2.0520 -0.5650 -0.4913 2.4462 3.5248 3.9897 4.3653 4.5662 k = 0.3638-0.6301-0.0000 ( 1724 PWs) bands (ev): -51.5881 -25.8684 -24.9972 -24.8457 -7.0491 -2.3463 -2.1968 -0.5898 -0.5209 2.4254 3.3655 3.9918 4.3841 4.6339 k = 0.7276 0.4201 0.1956 ( 1732 PWs) bands (ev): -51.5803 -25.9849 -25.0393 -24.8254 -6.6192 -2.0706 -1.8843 -0.6379 -0.5323 2.0582 3.4393 3.8413 4.3253 4.5766 k = 0.7276 0.8402 0.2445 ( 1736 PWs) bands (ev): -51.5729 -26.0520 -25.0620 -24.8321 -6.3260 -2.0774 -1.5836 -0.6397 -0.5120 2.1508 3.4738 3.7960 4.0135 4.4138 k = 0.7276-1.6803-0.0489 ( 1725 PWs) bands (ev): -51.5708 -26.0392 -25.0536 -24.8693 -6.2922 -2.1299 -1.6351 -0.6288 -0.4566 2.3717 3.6697 3.7624 4.0687 4.3649 k = 0.7276-1.2602-0.0000 ( 1726 PWs) bands (ev): -51.5768 -25.9694 -25.0285 -24.9143 -6.5484 -2.1205 -2.0707 -0.5852 -0.4552 2.4934 3.6147 3.9179 4.2532 4.5306 k = 1.0914 0.6301 0.2934 ( 1740 PWs) bands (ev): -51.5788 -26.0793 -25.0700 -24.8587 -6.2654 -1.8402 -1.6079 -0.6958 -0.5318 2.3081 3.3800 3.7746 3.9756 4.4733 k = 1.0914-1.8904-0.0000 ( 1736 PWs) bands (ev): -51.5732 -26.0738 -25.0688 -24.8684 -6.2559 -1.8454 -1.6316 -0.6765 -0.5081 2.4015 3.4945 3.8128 3.9787 4.4176 k =-0.3638-0.2100 0.0489 ( 1728 PWs) bands (ev): -51.5855 -25.8787 -25.0008 -24.7856 -7.1021 -2.3328 -2.0293 -0.6978 -0.4759 2.0972 3.3128 3.7914 4.3369 4.4313 k = 0.3638-0.2100 0.0489 ( 1728 PWs) bands (ev): -51.5882 -25.8440 -24.9855 -24.7976 -7.2657 -2.4252 -2.0188 -0.6932 -0.4936 2.2918 3.1867 3.8483 4.3003 4.5813 k =-0.7276-0.4201 0.0978 ( 1737 PWs) bands (ev): -51.5821 -25.9881 -25.0471 -24.8256 -6.6179 -2.0712 -1.8885 -0.6466 -0.5394 2.0575 3.4348 3.8404 4.3204 4.5761 k = 0.7276-0.4201 0.0978 ( 1737 PWs) bands (ev): -51.5871 -25.8708 -25.0010 -24.8718 -7.1355 -2.4899 -1.8162 -0.6112 -0.5712 2.4018 3.3677 4.1556 4.3032 4.6113 k =-1.0914-0.6301 0.1467 ( 1739 PWs) bands (ev): -51.5784 -26.0761 -25.0554 -24.8517 -6.2703 -1.8354 -1.6080 -0.6874 -0.5293 2.3098 3.3827 3.7767 3.9733 4.4770 k = 1.0914-0.6301 0.1467 ( 1739 PWs) bands (ev): -51.5851 -25.8891 -25.0251 -24.9086 -7.0425 -2.5395 -1.6236 -0.6415 -0.5134 2.5005 3.6739 4.0963 4.2866 4.5587 k = 0.3638-0.2100-0.0978 ( 1727 PWs) bands (ev): -51.5875 -25.8447 -24.9884 -24.8026 -7.2621 -2.4237 -2.0178 -0.6944 -0.4878 2.2929 3.1856 3.8479 4.2997 4.5830 k = 0.0000-0.4201 0.0978 ( 1727 PWs) bands (ev): -51.5872 -25.8642 -25.0029 -24.7789 -7.1376 -2.3397 -2.1846 -0.6656 -0.4694 2.2541 3.3080 3.7719 4.2615 4.4452 k = 0.3638-0.6301-0.1467 ( 1724 PWs) bands (ev): -51.5857 -25.8680 -24.9944 -24.8393 -7.0525 -2.3424 -2.1978 -0.5853 -0.5164 2.4232 3.3665 3.9905 4.3848 4.6322 k =-0.7276 0.0000 0.1467 ( 1724 PWs) bands (ev): -51.5803 -25.9012 -25.0199 -24.8278 -6.9808 -2.3664 -1.7809 -0.6508 -0.5381 2.1910 3.3642 3.9564 4.3794 4.6485 k = 0.3638-0.6301 0.1467 ( 1724 PWs) bands (ev): -51.5874 -25.8674 -24.9953 -24.8415 -7.0524 -2.3471 -2.1945 -0.5860 -0.5241 2.4228 3.3651 3.9926 4.3841 4.6321 k =-0.7276-0.0000-0.1467 ( 1724 PWs) bands (ev): -51.5791 -25.9019 -25.0114 -24.8302 -6.9794 -2.3663 -1.7792 -0.6432 -0.5415 2.1911 3.3668 3.9575 4.3783 4.6492 k = 0.3638 0.6301-0.1467 ( 1724 PWs) bands (ev): -51.5797 -25.9487 -25.0350 -24.7811 -6.7072 -2.2653 -1.9645 -0.6078 -0.4870 2.0709 3.5107 3.8919 4.3388 4.3908 k = 0.3638-1.0502-0.1956 ( 1734 PWs) bands (ev): -51.5822 -25.9497 -25.0208 -24.8907 -6.6512 -2.3973 -2.0462 -0.5506 -0.4879 2.4444 3.5258 3.9908 4.3634 4.5660 k =-1.0914-0.2100 0.1956 ( 1734 PWs) bands (ev): -51.5787 -26.0077 -25.0468 -24.8669 -6.5277 -2.0806 -1.7125 -0.6435 -0.5515 2.3168 3.5135 3.8701 4.2592 4.4626 k = 0.7276-0.8402 0.1956 ( 1734 PWs) bands (ev): -51.5828 -25.8972 -25.0031 -24.9256 -6.9331 -2.4108 -1.9567 -0.5846 -0.5058 2.5006 3.5020 4.0688 4.4390 4.5356 k =-1.0914 0.2100-0.1956 ( 1734 PWs) bands (ev): -51.5829 -25.9247 -25.0255 -24.8869 -6.8834 -2.4274 -1.6197 -0.6373 -0.5447 2.4241 3.5990 4.0476 4.2443 4.5633 k = 0.7276 0.8402-0.1956 ( 1734 PWs) bands (ev): -51.5742 -26.0494 -25.0564 -24.8402 -6.3262 -2.0774 -1.5843 -0.6404 -0.5146 2.1519 3.4751 3.8001 4.0169 4.4176 k = 0.3638 1.4703 0.0978 ( 1728 PWs) bands (ev): -51.5756 -26.0140 -25.0519 -24.8687 -6.3661 -2.4813 -1.6111 -0.6092 -0.4402 2.3735 3.5614 3.9349 4.1793 4.3551 k = 1.0914 1.0502-0.0978 ( 1728 PWs) bands (ev): -51.5708 -26.0678 -25.0552 -24.8724 -6.2515 -1.8408 -1.6239 -0.6681 -0.5003 2.4106 3.4978 3.8164 3.9777 4.4212 k =-1.4552 0.4201-0.0978 ( 1728 PWs) bands (ev): -51.5789 -25.9152 -25.0235 -24.9270 -6.8609 -2.4438 -1.6908 -0.6245 -0.4737 2.5151 3.7077 4.0176 4.2966 4.6029 k = 1.0914-1.0502 0.0978 ( 1728 PWs) bands (ev): -51.5777 -25.9155 -25.0282 -24.9174 -6.8608 -2.4441 -1.6880 -0.6197 -0.4725 2.5152 3.7083 4.0183 4.2955 4.6034 k =-1.4552-0.4201 0.0978 ( 1728 PWs) bands (ev): -51.5737 -26.0669 -25.0503 -24.8624 -6.2543 -1.8425 -1.6315 -0.6764 -0.4964 2.4103 3.4997 3.8184 3.9791 4.4221 k = 0.3638 1.0502 0.0489 ( 1735 PWs) bands (ev): -51.5753 -26.0199 -25.0553 -24.8280 -6.3966 -2.4222 -1.5735 -0.5956 -0.4850 2.2100 3.5658 3.8523 4.1406 4.3318 k = 0.7276 0.8402-0.0489 ( 1735 PWs) bands (ev): -51.5736 -26.0500 -25.0596 -24.8371 -6.3265 -2.0741 -1.5866 -0.6364 -0.5116 2.1530 3.4738 3.7984 4.0140 4.4159 k =-1.0914 0.2100-0.0489 ( 1735 PWs) bands (ev): -51.5812 -25.9248 -25.0317 -24.8839 -6.8846 -2.4256 -1.6204 -0.6280 -0.5499 2.4214 3.5980 4.0469 4.2452 4.5608 k = 0.7276-0.8402 0.0489 ( 1735 PWs) bands (ev): -51.5856 -25.8974 -25.0035 -24.9215 -6.9312 -2.4176 -1.9613 -0.5934 -0.5081 2.5028 3.5019 4.0685 4.4399 4.5360 k =-1.0914-0.2100 0.0489 ( 1735 PWs) bands (ev): -51.5784 -26.0072 -25.0504 -24.8616 -6.5303 -2.0802 -1.7150 -0.6409 -0.5550 2.3168 3.5131 3.8698 4.2572 4.4604 k = 0.3638 0.6301 0.0000 ( 1724 PWs) bands (ev): -51.5779 -25.9484 -25.0253 -24.7802 -6.7078 -2.2626 -1.9639 -0.6042 -0.4822 2.0696 3.5119 3.8925 4.3384 4.3882 k =-0.7276 0.0000-0.0000 ( 1724 PWs) bands (ev): -51.5802 -25.8998 -25.0076 -24.8267 -6.9836 -2.3639 -1.7842 -0.6478 -0.5393 2.1897 3.3648 3.9579 4.3796 4.6501 k = 0.7276-0.4201-0.1956 ( 1732 PWs) bands (ev): -51.5853 -25.8677 -25.0009 -24.8748 -7.1343 -2.4825 -1.8168 -0.6035 -0.5694 2.4025 3.3663 4.1558 4.3032 4.6127 k = 0.0000-0.8402 0.1956 ( 1732 PWs) bands (ev): -51.5812 -25.9408 -25.0292 -24.8261 -6.7269 -2.4553 -1.9912 -0.5400 -0.5066 2.2863 3.5318 3.9696 4.3408 4.4117 k = 0.7276-0.8402-0.2445 ( 1736 PWs) bands (ev): -51.5843 -25.8984 -25.0108 -24.9265 -6.9307 -2.4132 -1.9602 -0.5997 -0.5028 2.5013 3.4981 4.0681 4.4384 4.5343 k =-1.0914 0.2100 0.2445 ( 1736 PWs) bands (ev): -51.5824 -25.9260 -25.0297 -24.8896 -6.8827 -2.4266 -1.6228 -0.6302 -0.5572 2.4217 3.5975 4.0459 4.2444 4.5587 k = 0.3638-1.0502 0.2445 ( 1736 PWs) bands (ev): -51.5816 -25.9523 -25.0319 -24.8831 -6.6490 -2.3972 -2.0475 -0.5628 -0.4851 2.4448 3.5222 3.9879 4.3581 4.5661 k =-1.0914-0.2100-0.2445 ( 1736 PWs) bands (ev): -51.5798 -26.0077 -25.0502 -24.8598 -6.5332 -2.0873 -1.7109 -0.6395 -0.5550 2.3161 3.5147 3.8695 4.2576 4.4609 k = 0.3638 1.0502-0.2445 ( 1736 PWs) bands (ev): -51.5773 -26.0201 -25.0527 -24.8307 -6.3988 -2.4243 -1.5760 -0.5948 -0.4937 2.2095 3.5657 3.8524 4.1411 4.3325 k = 0.7276 1.6803 0.0489 ( 1725 PWs) bands (ev): -51.5764 -25.9702 -25.0326 -24.9172 -6.5459 -2.1208 -2.0665 -0.5995 -0.4406 2.4939 3.6128 3.9192 4.2544 4.5289 k = 1.0914 1.4703-0.0489 ( 1725 PWs) bands (ev): -51.5716 -25.9957 -25.0380 -24.9079 -6.5000 -2.1039 -1.7746 -0.6227 -0.4722 2.4767 3.6875 3.9078 4.2017 4.5174 k =-1.8190 0.2100-0.0489 ( 1725 PWs) bands (ev): -51.5746 -25.9701 -25.0361 -24.9193 -6.5473 -2.1187 -2.0650 -0.5958 -0.4375 2.4927 3.6169 3.9181 4.2526 4.5290 k = 1.0914-1.4703 0.0489 ( 1725 PWs) bands (ev): -51.5712 -25.9955 -25.0467 -24.9025 -6.5002 -2.1053 -1.7740 -0.6269 -0.4683 2.4759 3.6875 3.9073 4.2013 4.5173 k =-1.8190-0.2100 0.0489 ( 1725 PWs) bands (ev): -51.5705 -26.0384 -25.0479 -24.8703 -6.2953 -2.1293 -1.6348 -0.6262 -0.4584 2.3724 3.6701 3.7616 4.0716 4.3649 k = 0.7276 1.2602 0.0000 ( 1726 PWs) bands (ev): -51.5708 -26.0392 -25.0521 -24.8692 -6.2923 -2.1297 -1.6363 -0.6271 -0.4643 2.3723 3.6683 3.7603 4.0679 4.3641 k =-1.4552-0.0000-0.0000 ( 1726 PWs) bands (ev): -51.5746 -25.9952 -25.0392 -24.8994 -6.5004 -2.1123 -1.7775 -0.6250 -0.4845 2.4765 3.6854 3.9068 4.2024 4.5168 k = 1.0914-0.6301-0.2934 ( 1740 PWs) bands (ev): -51.5843 -25.8896 -25.0163 -24.9175 -7.0458 -2.5422 -1.6173 -0.6424 -0.5085 2.4976 3.6771 4.0963 4.2857 4.5581 k = 0.0000-1.2602 0.2934 ( 1740 PWs) bands (ev): -51.5786 -26.0110 -25.0444 -24.8570 -6.4233 -2.6111 -1.5807 -0.5886 -0.4670 2.3272 3.5250 4.0170 4.2097 4.3534 k = 1.0914 1.8904 0.0000 ( 1736 PWs) bands (ev): -51.5817 -25.9210 -25.0260 -24.9333 -6.8629 -2.4484 -1.6948 -0.6392 -0.4806 2.5119 3.7061 4.0169 4.2916 4.6000 k =-2.1828 0.0000-0.0000 ( 1736 PWs) bands (ev): -51.5790 -26.0199 -25.0467 -24.8688 -6.3712 -2.4860 -1.6187 -0.6090 -0.4531 2.3693 3.5608 3.9319 4.1750 4.3565 ! total energy = 307.99536847 Ry Harris-Foulkes estimate = 307.99536847 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -373.71256696 Ry hartree contribution = 195.30418819 Ry xc contribution = -26.64451511 Ry ewald contribution = 513.04826235 Ry convergence has been achieved in 30 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 65.43446471 65.42533969 65.42845937 atom 2 type 1 force = -39.98837920 -39.97896189 -39.94906074 atom 3 type 2 force = 148.86971851 148.86160168 148.92941675 atom 4 type 2 force = -69.52414233 -69.51568720 -69.58409401 atom 5 type 3 force = -104.79166169 -104.79229228 -104.82472138 Total force = 362.763292 Total SCF correction = 0.000163 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P=24248.94 0.16474447 0.16704983 0.16696437 24234.74 24573.87 24561.30 0.16704983 0.16464995 0.16695682 24573.87 24220.84 24560.19 0.16696437 0.16695682 0.16512844 24561.30 24560.19 24291.23 Writing output data file Bi2Te2SRH_exc1.save init_run : 31.46s CPU 31.66s WALL ( 1 calls) electrons : 966.22s CPU 973.94s WALL ( 1 calls) forces : 1.27s CPU 1.28s WALL ( 1 calls) stress : 2.90s CPU 3.01s WALL ( 1 calls) Called by init_run: wfcinit : 30.47s CPU 30.64s WALL ( 1 calls) potinit : 0.36s CPU 0.37s WALL ( 1 calls) Called by electrons: c_bands : 825.93s CPU 832.30s WALL ( 30 calls) sum_band : 133.86s CPU 134.56s WALL ( 30 calls) v_of_rho : 5.86s CPU 6.15s WALL ( 31 calls) mix_rho : 0.34s CPU 0.34s WALL ( 30 calls) Called by c_bands: init_us_2 : 5.90s CPU 6.48s WALL ( 4032 calls) cegterg : 811.64s CPU 816.39s WALL ( 1920 calls) Called by *egterg: h_psi : 799.79s CPU 803.81s WALL ( 10590 calls) g_psi : 1.70s CPU 1.74s WALL ( 8606 calls) cdiaghg : 6.48s CPU 6.70s WALL ( 10526 calls) Called by h_psi: add_vuspsi : 17.46s CPU 17.33s WALL ( 10590 calls) General routines calbec : 20.34s CPU 20.37s WALL ( 10718 calls) fft : 2.31s CPU 2.39s WALL ( 348 calls) fftw : 807.28s CPU 812.56s WALL ( 184596 calls) davcio : 0.52s CPU 1.30s WALL ( 5952 calls) PWSCF : 16m42.21s CPU 16m50.46s WALL This run was terminated on: 12: 1:18 12Jan2014 =------------------------------------------------------------------------------= JOB DONE. Thanks ALLASSAN SHUAIBU PhD Theoretical Physics UPM Malaysia -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140112/3db3b0a6/attachment.html