Program PWSCF v.5.0.2 (svn rev. 9392) starts on 3Apr2014 at 22:31:36 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.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... Program PWSCF v.5.0.2 (svn rev. 9392) starts on 3Apr2014 at 22:31:36 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.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... Program PWSCF v.5.0.2 (svn rev. 9392) starts on 3Apr2014 at 22:31:36 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.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... Program PWSCF v.5.0.2 (svn rev. 9392) starts on 3Apr2014 at 22:31:36 Program PWSCF v.5.0.2 (svn rev. 9392) starts on 3Apr2014 at 22:31:36 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.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 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... Waiting for input... Program PWSCF v.5.0.2 (svn rev. 9392) starts on 3Apr2014 at 22:31:36 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.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 Reading input from standard input Reading input from standard input Reading input from standard input Waiting for input... Reading input from standard input Program PWSCF v.5.0.2 (svn rev. 9392) starts on 3Apr2014 at 22:31:36 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.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... Program PWSCF v.5.0.2 (svn rev. 9392) starts on 3Apr2014 at 22:31:36 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.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... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine read_input (2): opening input file %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 931 367 121 112447 28441 5369 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 931 367 121 112447 28441 5369 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 931 367 121 112447 28441 5369 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 931 367 121 112447 28441 5369 bravais-lattice index = 4 lattice parameter (alat) = 5.8071 a.u. unit-cell volume = 832.1946 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 400.0000 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) EXX-fraction = 0.00 celldm(1)= 5.807128 celldm(2)= 0.000000 celldm(3)= 4.906931 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) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 4.906931 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 -0.000000 0.203793 ) PseudoPot. # 1 for Si read from file: ./Si.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 37b60a7523a6baa2b0e9c5956982fb74 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1141 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: ./C.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: ab446d787031eba755f1d5ee46644bb0 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) C 4.00 12.01000 C( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.0000000 0.0000000 2.4534657 ) 3 C tau( 3) = ( -0.0000000 0.5773503 0.8179855 ) 4 C tau( 4) = ( -0.0000000 0.5773503 4.0889459 ) 5 C tau( 5) = ( 0.0000000 -0.5773503 3.2714511 ) 6 C tau( 6) = ( 0.0000000 -0.5773503 6.5424116 ) 7 Si tau( 7) = ( 0.0000000 0.0000000 0.6133664 ) 8 Si tau( 8) = ( 0.0000000 0.0000000 3.0668321 ) 9 Si tau( 9) = ( -0.0000000 0.5773503 1.4328240 ) 10 Si tau( 10) = ( -0.0000000 0.5773503 4.7008402 ) 11 Si tau( 11) = ( 0.0000000 -0.5773503 3.8862896 ) 12 Si tau( 12) = ( 0.0000000 -0.5773503 7.1543059 ) number of k points= 36 cart. coord. in units 2pi/alat k( 1) = ( 0.0833333 0.1443376 0.0169828), wk = 0.0370370 k( 2) = ( 0.0833333 0.1443376 0.0509483), wk = 0.0370370 k( 3) = ( 0.0833333 0.1443376 0.0849139), wk = 0.0370370 k( 4) = ( 0.0833333 0.3367877 0.0169828), wk = 0.0740741 k( 5) = ( 0.0833333 0.3367877 0.0509483), wk = 0.0740741 k( 6) = ( 0.0833333 0.3367877 0.0849139), wk = 0.0740741 k( 7) = ( 0.0833333 0.5292377 0.0169828), wk = 0.0740741 k( 8) = ( 0.0833333 0.5292377 0.0509483), wk = 0.0740741 k( 9) = ( 0.0833333 0.5292377 0.0849139), wk = 0.0740741 k( 10) = ( 0.0833333 -0.4330127 0.0169828), wk = 0.0740741 k( 11) = ( 0.0833333 -0.4330127 0.0509483), wk = 0.0740741 k( 12) = ( 0.0833333 -0.4330127 0.0849139), wk = 0.0740741 k( 13) = ( 0.0833333 -0.2405626 0.0169828), wk = 0.0740741 k( 14) = ( 0.0833333 -0.2405626 0.0509483), wk = 0.0740741 k( 15) = ( 0.0833333 -0.2405626 0.0849139), wk = 0.0740741 k( 16) = ( 0.0833333 -0.0481125 0.0169828), wk = 0.0370370 k( 17) = ( 0.0833333 -0.0481125 0.0509483), wk = 0.0370370 k( 18) = ( 0.0833333 -0.0481125 0.0849139), wk = 0.0370370 k( 19) = ( 0.2500000 0.4330127 0.0169828), wk = 0.0370370 k( 20) = ( 0.2500000 0.4330127 0.0509483), wk = 0.0370370 k( 21) = ( 0.2500000 0.4330127 0.0849139), wk = 0.0370370 k( 22) = ( 0.2500000 0.6254628 0.0169828), wk = 0.0740741 k( 23) = ( 0.2500000 0.6254628 0.0509483), wk = 0.0740741 k( 24) = ( 0.2500000 0.6254628 0.0849139), wk = 0.0740741 k( 25) = ( 0.2500000 -0.3367877 0.0169828), wk = 0.0740741 k( 26) = ( 0.2500000 -0.3367877 0.0509483), wk = 0.0740741 k( 27) = ( 0.2500000 -0.3367877 0.0849139), wk = 0.0740741 k( 28) = ( 0.2500000 -0.1443376 0.0169828), wk = 0.0370370 k( 29) = ( 0.2500000 -0.1443376 0.0509483), wk = 0.0370370 k( 30) = ( 0.2500000 -0.1443376 0.0849139), wk = 0.0370370 k( 31) = ( 0.4166667 0.7216878 0.0169828), wk = 0.0370370 k( 32) = ( 0.4166667 0.7216878 0.0509483), wk = 0.0370370 k( 33) = ( 0.4166667 0.7216878 0.0849139), wk = 0.0370370 k( 34) = ( 0.4166667 -0.2405626 0.0169828), wk = 0.0370370 k( 35) = ( 0.4166667 -0.2405626 0.0509483), wk = 0.0370370 k( 36) = ( 0.4166667 -0.2405626 0.0849139), wk = 0.0370370 Dense grid: 112447 G-vectors FFT dimensions: ( 40, 40, 192) Smooth grid: 28441 G-vectors FFT dimensions: ( 24, 24, 120) bravais-lattice index = 4 lattice parameter (alat) = 5.8071 a.u. unit-cell volume = 832.1946 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 400.0000 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) EXX-fraction = 0.00 celldm(1)= 5.807128 celldm(2)= 0.000000 celldm(3)= 4.906931 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) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 4.906931 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 -0.000000 0.203793 ) PseudoPot. # 1 for Si read from file: ./Si.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 37b60a7523a6baa2b0e9c5956982fb74 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1141 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: ./C.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: ab446d787031eba755f1d5ee46644bb0 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) C 4.00 12.01000 C( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.0000000 0.0000000 2.4534657 ) 3 C tau( 3) = ( -0.0000000 0.5773503 0.8179855 ) 4 C tau( 4) = ( -0.0000000 0.5773503 4.0889459 ) 5 C tau( 5) = ( 0.0000000 -0.5773503 3.2714511 ) 6 C tau( 6) = ( 0.0000000 -0.5773503 6.5424116 ) 7 Si tau( 7) = ( 0.0000000 0.0000000 0.6133664 ) 8 Si tau( 8) = ( 0.0000000 0.0000000 3.0668321 ) 9 Si tau( 9) = ( -0.0000000 0.5773503 1.4328240 ) 10 Si tau( 10) = ( -0.0000000 0.5773503 4.7008402 ) 11 Si tau( 11) = ( 0.0000000 -0.5773503 3.8862896 ) 12 Si tau( 12) = ( 0.0000000 -0.5773503 7.1543059 ) number of k points= 36 cart. coord. in units 2pi/alat k( 1) = ( 0.0833333 0.1443376 0.0169828), wk = 0.0370370 k( 2) = ( 0.0833333 0.1443376 0.0509483), wk = 0.0370370 k( 3) = ( 0.0833333 0.1443376 0.0849139), wk = 0.0370370 k( 4) = ( 0.0833333 0.3367877 0.0169828), wk = 0.0740741 k( 5) = ( 0.0833333 0.3367877 0.0509483), wk = 0.0740741 bravais-lattice index = 4 lattice parameter (alat) = 5.8071 a.u. unit-cell volume = 832.1946 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 400.0000 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) EXX-fraction = 0.00 celldm(1)= 5.807128 celldm(2)= 0.000000 celldm(3)= 4.906931 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) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 4.906931 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 -0.000000 0.203793 ) PseudoPot. # 1 for Si read from file: ./Si.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 37b60a7523a6baa2b0e9c5956982fb74 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1141 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: ./C.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: ab446d787031eba755f1d5ee46644bb0 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) C 4.00 12.01000 C( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.0000000 0.0000000 2.4534657 ) 3 C tau( 3) = ( -0.0000000 0.5773503 0.8179855 ) 4 C tau( 4) = ( -0.0000000 0.5773503 4.0889459 ) 5 C tau( 5) = ( 0.0000000 -0.5773503 3.2714511 ) 6 C tau( 6) = ( 0.0000000 -0.5773503 6.5424116 ) 7 Si tau( 7) = ( 0.0000000 0.0000000 0.6133664 ) 8 Si tau( 8) = ( 0.0000000 0.0000000 3.0668321 ) 9 Si tau( 9) = ( -0.0000000 0.5773503 1.4328240 ) 10 Si tau( 10) = ( -0.0000000 0.5773503 4.7008402 ) 11 Si tau( 11) = ( 0.0000000 -0.5773503 3.8862896 ) 12 Si tau( 12) = ( 0.0000000 -0.5773503 7.1543059 ) number of k points= 36 cart. coord. in units 2pi/alat k( 1) = ( 0.0833333 0.1443376 0.0169828), wk = 0.0370370 k( 2) = ( 0.0833333 0.1443376 0.0509483), wk = 0.0370370 k( 3) = ( 0.0833333 0.1443376 0.0849139), wk = 0.0370370 k( 4) = ( 0.0833333 0.3367877 0.0169828), wk = 0.0740741 k( 5) = ( 0.0833333 0.3367877 0.0509483), wk = 0.0740741 k( 6) = ( 0.0833333 0.3367877 0.0849139), wk = 0.0740741 k( 7) = ( 0.0833333 0.5 bravais-lattice index = 4 lattice parameter (alat) = 5.8071 a.u. unit-cell volume = 832.1946 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 400.0000 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) EXX-fraction = 0.00 celldm(1)= 5.807128 celldm(2)= 0.000000 celldm(3)= 4.906931 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) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 4.906931 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 -0.000000 0.203793 ) PseudoPot. # 1 for Si read from file: ./Si.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 37b60a7523a6baa2b0e9c5956982fb74 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1141 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: ./C.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: ab446d787031eba755f1d5ee46644bb0 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) C 4.00 12.01000 C( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.0000000 0.0000000 2.4534657 ) 3 C tau( 3) = ( -0.0000000 0.5773503 0.8179855 ) 4 C tau( 4) = ( -0.0000000 0.5773503 4.0889459 ) 5 C tau( 5) = ( 0.0000000 -0.5773503 3.2714511 ) 6 C tau( 6) = ( 0.0000000 -0.5773503 6.5424116 ) 7 Si tau( 7) = ( 0.0000000 0.0000000 0.6133664 ) 8 Si tau( 8) = ( 0.0000000 0.0000000 3.0668321 ) 9 Si tau( 9) = ( -0.0000000 0.5773503 1.4328240 ) 10 Si tau( 10) = ( -0.0000000 0.5773503 4.7008402 ) 11 Si tau( 11) = ( 0.0000000 -0.5773503 3.8862896 ) 12 Si tau( 12) = ( 0.0000000 -0.5773503 7.1543059 ) number of k points= 36 cart. coord. in units 2pi/alat k( 1) = ( 0.0833333 0.1443376 0.0169828), wk = 0.0370370 k( 2) = ( 0.0833333 0.1443376 0.0509483), wk = 0.0370370 k( 3) = ( 0.0833333 0.1443376 0.0849139), wk = 0.0370370 k( 4) = ( 0.0833333 0.3367877 0.0169828), wk = 0.0740741 k( 5) = ( 0.0833333 0.3367877 0.0509483), wk = 0.0740741 k( 6) = ( 0.0833333 0.3367877 0.0849139), wk = 0.0740741 k( 7) = ( 0.0833333 0.5 k( 6) = ( 0.0833333 0.3367877 0.0849139), wk = 0.0740741 k( 7) = ( 0.0833333 0.5292377 0.0169828), wk = 0.0740741 k( 8) = ( 0.0833333 0.5292377 0.0509483), wk = 0.0740741 k( 9) = ( 0.0833333 0.5292377 0.0849139), wk = 0.0740741 k( 10) = ( 0.0833333 -0.4330127 0.0169828), wk = 0.0740741 292377 0.0169828), wk = 0.0740741 k( 8) = ( 0.0833333 0.5292377 0.0509483), wk = 0.0740741 k( 9) = ( 0.0833333 0.5292377 0.0849139), wk = 0.0740741 k( 10) = ( 0.0833333 -0.4330127 0.0169828), wk = 0.0740741 k( 11) = ( 0.0833333 -0.4330127 0.0509483), wk = 0.0740741 k( 12) = ( 0.0833333 -0.4330127 0.0849139), wk = 0.0740741 k( 13) = ( 0.0833333 -0.2405626 0.0169828), wk = 0.0740741 k( 14) = ( 0.0833333 -0.2405626 0.0509483), wk = 0.0740741 k( 15) = ( 0.0833333 -0.2405626 0.0849139), wk = 0.0740741 k( 16) = ( 0.0833333 -0.0481125 0.0169828), wk = 0.0370370 292377 0.0169828), wk = 0.0740741 k( 8) = ( 0.0833333 0.5292377 0.0509483), wk = 0.0740741 k( 9) = ( 0.0833333 0.5292377 0.0849139), wk = 0.0740741 k( 10) = ( 0.0833333 -0.4330127 0.0169828), wk = 0.0740741 k( 11) = ( 0.0833333 -0.4330127 0.0509483), wk = 0.0740741 k( 12) = ( 0.0833333 -0.4330127 0.0849139), wk = 0.0740741 k( 13) = ( 0.0833333 -0.2405626 0.0169828), wk = 0.0740741 k( 14) = ( 0.0833333 -0.2405626 0.0509483), wk = 0.0740741 k( 15) = ( 0.0833333 -0.2405626 0.0849139), wk = 0.0740741 k( 16) = ( 0.0833333 -0.0481125 0.0169828), wk = 0.0370370 k( 17) = ( 0.0833333 -0.0481125 0.0509483), wk = 0.0370370 k( 18) = ( 0.0833333 -0.0481125 0.0849139), wk = 0.0370370 k( 19) = ( 0.2500000 0.4330127 0.0169828), wk = 0.0370370 k( 20) = ( 0.2500000 0.4330127 0.0509483), wk = 0.0370370 k( 21) = ( 0.2500000 0.4330127 0.0849139), wk = 0.0370370 k( 22) = ( 0.2500000 0.6254628 0.0169828), wk = 0.0740741 k( 23) = ( 0.2500000 0.6254628 0.0509483), wk = 0.0740741 k( 24) = ( 0.2500000 0.6254628 0.0849139), wk = 0.0740741 k( 25) = ( 0.2500000 -0.3367877 0.0169828), wk = 0.0740741 k( 26) = ( 0.2500000 -0.3367877 0.0509483), wk = 0.0740741 k( 27) = ( 0.2500000 -0.3367877 0.0849139), wk = 0.0740741 k( 28) = ( 0.2500000 -0.1443376 0.0169828), wk = 0.0370370 k( 29) = ( 0.2500000 -0.1443376 0.0509483), wk = 0.0370370 k( 30) = ( 0.2500000 -0.1443376 0.0849139), wk = 0.0370370 k( 31) = ( 0.4166667 0.7216878 0.0169828), wk = 0.0370370 k( 32) = ( 0.4166667 0.7216878 0.0509483), wk = 0.0370370 k( 33) = ( 0.4166667 0.7216878 0.0849139), wk = 0.0370370 k( 34) = ( 0.4166667 -0.2405626 0.0169828), wk = 0.0370370 k( 35) = ( 0.4166667 -0.2405626 0.0509483), wk = 0.0370370 k( 36) = ( 0.4166667 -0.2405626 0.0849139), wk = 0.0370370 Dense grid: 112447 G-vectors FFT dimensions: ( 40, 40, 192) Smooth grid: 28441 G-vectors FFT dimensions: ( 24, 24, 120) k( 17) = ( 0.0833333 -0.0481125 0.0509483), wk = 0.0370370 k( 18) = ( 0.0833333 -0.0481125 0.0849139), wk = 0.0370370 k( 19) = ( 0.2500000 0.4330127 0.0169828), wk = 0.0370370 k( 20) = ( 0.2500000 0.4330127 0.0509483), wk = 0.0370370 k( 21) = ( 0.2500000 0.4330127 0.0849139), wk = 0.0370370 k( 22) = ( 0.2500000 0.6254628 0.0169828), wk = 0.0740741 k( 23) = ( 0.2500000 0.6254628 0.0509483), wk = 0.0740741 k( 24) = ( 0.2500000 0.6254628 0.0849139), wk = 0.0740741 k( 25) = ( 0.2500000 -0.3367877 0.0169828), wk = 0.0740741 k( 11) = ( 0.0833333 -0.4330127 0.0509483), wk = 0.0740741 k( 12) = ( 0.0833333 -0.4330127 0.0849139), wk = 0.0740741 k( 13) = ( 0.0833333 -0.2405626 0.0169828), wk = 0.0740741 k( 14) = ( 0.0833333 -0.2405626 0.0509483), wk = 0.0740741 k( 15) = ( 0.0833333 -0.2405626 0.0849139), wk = 0.0740741 k( 16) = ( 0.0833333 -0.0481125 0.0169828), wk = 0.0370370 k( 17) = ( 0.0833333 -0.0481125 0.0509483), wk = 0.0370370 k( 18) = ( 0.0833333 -0.0481125 0.0849139), wk = 0.0370370 k( 19) = ( 0.2500000 0.4330127 0.0169828), wk = 0.0370370 k( 26) = ( 0.2500000 -0.3367877 0.0509483), wk = 0.0740741 k( 27) = ( 0.2500000 -0.3367877 0.0849139), wk = 0.0740741 k( 28) = ( 0.2500000 -0.1443376 0.0169828), wk = 0.0370370 k( 29) = ( 0.2500000 -0.1443376 0.0509483), wk = 0.0370370 k( 30) = ( 0.2500000 -0.1443376 0.0849139), wk = 0.0370370 k( 31) = ( 0.4166667 0.7216878 0.0169828), wk = 0.0370370 k( 20) = ( 0.2500000 0.4330127 0.0509483), wk = 0.0370370 k( 21) = ( 0.2500000 0.4330127 0.0849139), wk = 0.0370370 k( 22) = ( 0.2500000 0.6254628 0.0169828), wk = 0.0740741 k( 23) = ( 0.2500000 0.6254628 0.0509483), wk = 0.0740741 k( 24) = ( 0.2500000 0.6254628 0.0849139), wk = 0.0740741 k( 25) = ( 0.2500000 -0.3367877 0.0169828), wk = 0.0740741 k( 26) = ( 0.2500000 -0.3367877 0.0509483), wk = 0.0740741 k( 27) = ( 0.2500000 -0.3367877 0.0849139), wk = 0.0740741 k( 28) = ( 0.2500000 -0.1443376 0.0169828), wk = 0.0370370 k( 32) = ( 0.4166667 0.7216878 0.0509483), wk = 0.0370370 k( 33) = ( 0.4166667 0.7216878 0.0849139), wk = 0.0370370 k( 34) = ( 0.4166667 -0.2405626 0.0169828), wk = 0.0370370 k( 35) = ( 0.4166667 -0.2405626 0.0509483), wk = 0.0370370 k( 36) = ( 0.4166667 -0.2405626 0.0849139), wk = 0.0370370 Dense grid: 112447 G-vectors FFT dimensions: ( 40, 40, 192) Smooth grid: 28441 G-vectors FFT dimensions: ( 24, 24, 120) k( 29) = ( 0.2500000 -0.1443376 0.0509483), wk = 0.0370370 k( 30) = ( 0.2500000 -0.1443376 0.0849139), wk = 0.0370370 k( 31) = ( 0.4166667 0.7216878 0.0169828), wk = 0.0370370 k( 32) = ( 0.4166667 0.7216878 0.0509483), wk = 0.0370370 k( 33) = ( 0.4166667 0.7216878 0.0849139), wk = 0.0370370 k( 34) = ( 0.4166667 -0.2405626 0.0169828), wk = 0.0370370 k( 35) = ( 0.4166667 -0.2405626 0.0509483), wk = 0.0370370 k( 36) = ( 0.4166667 -0.2405626 0.0849139), wk = 0.0370370 Dense grid: 112447 G-vectors FFT dimensions: ( 40, 40, 192) Smooth grid: 28441 G-vectors FFT dimensions: ( 24, 24, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.31 Mb ( 3582, 24) NL pseudopotentials 5.25 Mb ( 3582, 96) Each V/rho on FFT grid 4.69 Mb ( 307200) Each G-vector array 0.86 Mb ( 112447) G-vector shells 0.04 Mb ( 5238) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.25 Mb ( 3582, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 96, 24) Arrays for rho mixing 37.50 Mb ( 307200, 8) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.31 Mb ( 3582, 24) NL pseudopotentials 5.25 Mb ( 3582, 96) Each V/rho on FFT grid 4.69 Mb ( 307200) Each G-vector array 0.86 Mb ( 112447) G-vector shells 0.04 Mb ( 5238) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.25 Mb ( 3582, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 96, 24) Arrays for rho mixing 37.50 Mb ( 307200, 8) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.31 Mb ( 3582, 24) NL pseudopotentials 5.25 Mb ( 3582, 96) Each V/rho on FFT grid 4.69 Mb ( 307200) Each G-vector array 0.86 Mb ( 112447) G-vector shells 0.04 Mb ( 5238) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.25 Mb ( 3582, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 96, 24) Arrays for rho mixing 37.50 Mb ( 307200, 8) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.31 Mb ( 3582, 24) NL pseudopotentials 5.25 Mb ( 3582, 96) Each V/rho on FFT grid 4.69 Mb ( 307200) Each G-vector array 0.86 Mb ( 112447) G-vector shells 0.04 Mb ( 5238) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.25 Mb ( 3582, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 96, 24) Arrays for rho mixing 37.50 Mb ( 307200, 8) Initial potential from superposition of free atoms Initial potential from superposition of free atoms Initial potential from superposition of free atoms Initial potential from superposition of free atoms starting charge 47.99640, renormalised to 48.00000 starting charge 47.99640, renormalised to 48.00000 starting charge 47.99640, renormalised to 48.00000 starting charge 47.99640, renormalised to 48.00000 Starting wfc are 48 randomized atomic wfcs Starting wfc are 48 randomized atomic wfcs Starting wfc are 48 randomized atomic wfcs Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 50.7 secs per-process dynamical memory: 60.7 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 51.1 secs per-process dynamical memory: 60.7 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 51.1 secs per-process dynamical memory: 60.7 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap total cpu time spent up to now is 51.6 secs per-process dynamical memory: 60.7 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 ethr = 1.00E-02, avg # of iterations = 2.7 ethr = 1.00E-02, avg # of iterations = 2.5 ethr = 1.00E-02, avg # of iterations = 2.5