Program PWSCF v.6.5 starts on 31Aug2020 at 17:27:19 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 & OpenMP), running on 2304 processor cores Number of MPI processes: 72 Threads/MPI process: 32 MPI processes distributed on 18 nodes K-points division: npool = 18 R & G space division: proc/nbgrp/npool/nimage = 4 Fft bands division: nmany = 1 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 Atomic positions and unit cell read from directory: ./tmp_2L_39/MoTe2_2L_39.save/ Atomic positions from file used, from input discarded Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 214 214 63 39506 39506 6157 Max 216 216 64 39521 39521 6178 Sum 859 859 253 158045 158045 24663 Using Slab Decomposition bravais-lattice index = 4 lattice parameter (alat) = 6.6906 a.u. unit-cell volume = 1998.6762 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 92.00 number of Kohn-Sham states= 4000 kinetic-energy cutoff = 70.0000 Ry charge density cutoff = 280.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Non magnetic calculation with spin-orbit GPU acceleration is ACTIVE. GPU used by master process: Device Number: 0 Device name: Tesla V100-SXM2-16GB Compute capability : 70 Ratio of single to double precision performance : 2 Memory Clock Rate (KHz): 877000 Memory Bus Width (bits): 4096 Peak Memory Bandwidth (GB/s): 898.05 celldm(1)= 6.690600 celldm(2)= 0.000000 celldm(3)= 7.705780 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 7.705780 ) 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 0.129773 ) PseudoPot. # 1 for Mo read from file: ../pseudo/Mo_ONCV_PBE_FR-1.0.upf MD5 check sum: c2e45f472074b1f84adf2810a236cc6d Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 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 PseudoPot. # 2 for Te read from file: ../pseudo/Te_ONCV_PBE_FR-1.1.upf MD5 check sum: 8668ff63a73e2d9123c2165b16bc15e0 Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential Mo 14.00 95.95000 Mo( 1.00) Te 16.00 127.60000 Te( 1.00) 12 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [0,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [0,1,0] Cartesian axes site n. atom positions (alat units) 1 Mo tau( 1) = ( -0.0000000 0.5773503 -1.0001764 ) 2 Mo tau( 2) = ( 0.5000000 0.2886751 1.0001764 ) 3 Te tau( 3) = ( 0.5000000 0.2886751 -0.4880629 ) 4 Te tau( 4) = ( 0.5000000 0.2886751 -1.5113777 ) 5 Te tau( 5) = ( -0.0000000 0.5773503 1.5113777 ) 6 Te tau( 6) = ( -0.0000000 0.5773503 0.4880629 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Mo tau( 1) = ( 0.3333333 0.6666667 -0.1297956 ) 2 Mo tau( 2) = ( 0.6666667 0.3333333 0.1297956 ) 3 Te tau( 3) = ( 0.6666667 0.3333333 -0.0633372 ) 4 Te tau( 4) = ( 0.6666667 0.3333333 -0.1961356 ) 5 Te tau( 5) = ( 0.3333333 0.6666667 0.1961356 ) 6 Te tau( 6) = ( 0.3333333 0.6666667 0.0633372 ) number of k points= 147 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0006575 k( 2) = ( 0.0000000 0.0296077 0.0000000), wk = 0.0039448 k( 3) = ( 0.0000000 0.0592154 0.0000000), wk = 0.0039448 k( 4) = ( 0.0000000 0.0888231 0.0000000), wk = 0.0039448 k( 5) = ( 0.0000000 0.1184308 0.0000000), wk = 0.0039448 k( 6) = ( 0.0000000 0.1480385 0.0000000), wk = 0.0039448 k( 7) = ( 0.0000000 0.1776462 0.0000000), wk = 0.0039448 k( 8) = ( 0.0000000 0.2072539 0.0000000), wk = 0.0039448 k( 9) = ( 0.0000000 0.2368616 0.0000000), wk = 0.0039448 k( 10) = ( 0.0000000 0.2664694 0.0000000), wk = 0.0039448 k( 11) = ( 0.0000000 0.2960771 0.0000000), wk = 0.0039448 k( 12) = ( 0.0000000 0.3256848 0.0000000), wk = 0.0039448 k( 13) = ( 0.0000000 0.3552925 0.0000000), wk = 0.0039448 k( 14) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0039448 k( 15) = ( 0.0000000 0.4145079 0.0000000), wk = 0.0039448 k( 16) = ( 0.0000000 0.4441156 0.0000000), wk = 0.0039448 k( 17) = ( 0.0000000 0.4737233 0.0000000), wk = 0.0039448 k( 18) = ( 0.0000000 0.5033310 0.0000000), wk = 0.0039448 k( 19) = ( 0.0000000 0.5329387 0.0000000), wk = 0.0039448 k( 20) = ( 0.0000000 0.5625464 0.0000000), wk = 0.0039448 k( 21) = ( 0.0256410 0.0444116 0.0000000), wk = 0.0039448 k( 22) = ( 0.0256410 0.0740193 0.0000000), wk = 0.0078895 k( 23) = ( 0.0256410 0.1036270 0.0000000), wk = 0.0078895 k( 24) = ( 0.0256410 0.1332347 0.0000000), wk = 0.0078895 k( 25) = ( 0.0256410 0.1628424 0.0000000), wk = 0.0078895 k( 26) = ( 0.0256410 0.1924501 0.0000000), wk = 0.0078895 k( 27) = ( 0.0256410 0.2220578 0.0000000), wk = 0.0078895 k( 28) = ( 0.0256410 0.2516655 0.0000000), wk = 0.0078895 k( 29) = ( 0.0256410 0.2812732 0.0000000), wk = 0.0078895 k( 30) = ( 0.0256410 0.3108809 0.0000000), wk = 0.0078895 k( 31) = ( 0.0256410 0.3404886 0.0000000), wk = 0.0078895 k( 32) = ( 0.0256410 0.3700963 0.0000000), wk = 0.0078895 k( 33) = ( 0.0256410 0.3997040 0.0000000), wk = 0.0078895 k( 34) = ( 0.0256410 0.4293117 0.0000000), wk = 0.0078895 k( 35) = ( 0.0256410 0.4589194 0.0000000), wk = 0.0078895 k( 36) = ( 0.0256410 0.4885272 0.0000000), wk = 0.0078895 k( 37) = ( 0.0256410 0.5181349 0.0000000), wk = 0.0078895 k( 38) = ( 0.0256410 0.5477426 0.0000000), wk = 0.0078895 k( 39) = ( 0.0256410 0.5773503 0.0000000), wk = 0.0039448 k( 40) = ( 0.0512821 0.0888231 0.0000000), wk = 0.0039448 k( 41) = ( 0.0512821 0.1184308 0.0000000), wk = 0.0078895 k( 42) = ( 0.0512821 0.1480385 0.0000000), wk = 0.0078895 k( 43) = ( 0.0512821 0.1776462 0.0000000), wk = 0.0078895 k( 44) = ( 0.0512821 0.2072539 0.0000000), wk = 0.0078895 k( 45) = ( 0.0512821 0.2368616 0.0000000), wk = 0.0078895 k( 46) = ( 0.0512821 0.2664694 0.0000000), wk = 0.0078895 k( 47) = ( 0.0512821 0.2960771 0.0000000), wk = 0.0078895 k( 48) = ( 0.0512821 0.3256848 0.0000000), wk = 0.0078895 k( 49) = ( 0.0512821 0.3552925 0.0000000), wk = 0.0078895 k( 50) = ( 0.0512821 0.3849002 0.0000000), wk = 0.0078895 k( 51) = ( 0.0512821 0.4145079 0.0000000), wk = 0.0078895 k( 52) = ( 0.0512821 0.4441156 0.0000000), wk = 0.0078895 k( 53) = ( 0.0512821 0.4737233 0.0000000), wk = 0.0078895 k( 54) = ( 0.0512821 0.5033310 0.0000000), wk = 0.0078895 k( 55) = ( 0.0512821 0.5329387 0.0000000), wk = 0.0078895 k( 56) = ( 0.0512821 0.5625464 0.0000000), wk = 0.0078895 k( 57) = ( 0.0769231 0.1332347 0.0000000), wk = 0.0039448 k( 58) = ( 0.0769231 0.1628424 0.0000000), wk = 0.0078895 k( 59) = ( 0.0769231 0.1924501 0.0000000), wk = 0.0078895 k( 60) = ( 0.0769231 0.2220578 0.0000000), wk = 0.0078895 k( 61) = ( 0.0769231 0.2516655 0.0000000), wk = 0.0078895 k( 62) = ( 0.0769231 0.2812732 0.0000000), wk = 0.0078895 k( 63) = ( 0.0769231 0.3108809 0.0000000), wk = 0.0078895 k( 64) = ( 0.0769231 0.3404886 0.0000000), wk = 0.0078895 k( 65) = ( 0.0769231 0.3700963 0.0000000), wk = 0.0078895 k( 66) = ( 0.0769231 0.3997040 0.0000000), wk = 0.0078895 k( 67) = ( 0.0769231 0.4293117 0.0000000), wk = 0.0078895 k( 68) = ( 0.0769231 0.4589194 0.0000000), wk = 0.0078895 k( 69) = ( 0.0769231 0.4885272 0.0000000), wk = 0.0078895 k( 70) = ( 0.0769231 0.5181349 0.0000000), wk = 0.0078895 k( 71) = ( 0.0769231 0.5477426 0.0000000), wk = 0.0078895 k( 72) = ( 0.0769231 0.5773503 0.0000000), wk = 0.0039448 k( 73) = ( 0.1025641 0.1776462 0.0000000), wk = 0.0039448 k( 74) = ( 0.1025641 0.2072539 0.0000000), wk = 0.0078895 k( 75) = ( 0.1025641 0.2368616 0.0000000), wk = 0.0078895 k( 76) = ( 0.1025641 0.2664694 0.0000000), wk = 0.0078895 k( 77) = ( 0.1025641 0.2960771 0.0000000), wk = 0.0078895 k( 78) = ( 0.1025641 0.3256848 0.0000000), wk = 0.0078895 k( 79) = ( 0.1025641 0.3552925 0.0000000), wk = 0.0078895 k( 80) = ( 0.1025641 0.3849002 0.0000000), wk = 0.0078895 k( 81) = ( 0.1025641 0.4145079 0.0000000), wk = 0.0078895 k( 82) = ( 0.1025641 0.4441156 0.0000000), wk = 0.0078895 k( 83) = ( 0.1025641 0.4737233 0.0000000), wk = 0.0078895 k( 84) = ( 0.1025641 0.5033310 0.0000000), wk = 0.0078895 k( 85) = ( 0.1025641 0.5329387 0.0000000), wk = 0.0078895 k( 86) = ( 0.1025641 0.5625464 0.0000000), wk = 0.0078895 k( 87) = ( 0.1282051 0.2220578 0.0000000), wk = 0.0039448 k( 88) = ( 0.1282051 0.2516655 0.0000000), wk = 0.0078895 k( 89) = ( 0.1282051 0.2812732 0.0000000), wk = 0.0078895 k( 90) = ( 0.1282051 0.3108809 0.0000000), wk = 0.0078895 k( 91) = ( 0.1282051 0.3404886 0.0000000), wk = 0.0078895 k( 92) = ( 0.1282051 0.3700963 0.0000000), wk = 0.0078895 k( 93) = ( 0.1282051 0.3997040 0.0000000), wk = 0.0078895 k( 94) = ( 0.1282051 0.4293117 0.0000000), wk = 0.0078895 k( 95) = ( 0.1282051 0.4589194 0.0000000), wk = 0.0078895 k( 96) = ( 0.1282051 0.4885272 0.0000000), wk = 0.0078895 k( 97) = ( 0.1282051 0.5181349 0.0000000), wk = 0.0078895 k( 98) = ( 0.1282051 0.5477426 0.0000000), wk = 0.0078895 k( 99) = ( 0.1282051 0.5773503 0.0000000), wk = 0.0039448 k( 100) = ( 0.1538462 0.2664694 0.0000000), wk = 0.0039448 k( 101) = ( 0.1538462 0.2960771 0.0000000), wk = 0.0078895 k( 102) = ( 0.1538462 0.3256848 0.0000000), wk = 0.0078895 k( 103) = ( 0.1538462 0.3552925 0.0000000), wk = 0.0078895 k( 104) = ( 0.1538462 0.3849002 0.0000000), wk = 0.0078895 k( 105) = ( 0.1538462 0.4145079 0.0000000), wk = 0.0078895 k( 106) = ( 0.1538462 0.4441156 0.0000000), wk = 0.0078895 k( 107) = ( 0.1538462 0.4737233 0.0000000), wk = 0.0078895 k( 108) = ( 0.1538462 0.5033310 0.0000000), wk = 0.0078895 k( 109) = ( 0.1538462 0.5329387 0.0000000), wk = 0.0078895 k( 110) = ( 0.1538462 0.5625464 0.0000000), wk = 0.0078895 k( 111) = ( 0.1794872 0.3108809 0.0000000), wk = 0.0039448 k( 112) = ( 0.1794872 0.3404886 0.0000000), wk = 0.0078895 k( 113) = ( 0.1794872 0.3700963 0.0000000), wk = 0.0078895 k( 114) = ( 0.1794872 0.3997040 0.0000000), wk = 0.0078895 k( 115) = ( 0.1794872 0.4293117 0.0000000), wk = 0.0078895 k( 116) = ( 0.1794872 0.4589194 0.0000000), wk = 0.0078895 k( 117) = ( 0.1794872 0.4885272 0.0000000), wk = 0.0078895 k( 118) = ( 0.1794872 0.5181349 0.0000000), wk = 0.0078895 k( 119) = ( 0.1794872 0.5477426 0.0000000), wk = 0.0078895 k( 120) = ( 0.1794872 0.5773503 0.0000000), wk = 0.0039448 k( 121) = ( 0.2051282 0.3552925 0.0000000), wk = 0.0039448 k( 122) = ( 0.2051282 0.3849002 0.0000000), wk = 0.0078895 k( 123) = ( 0.2051282 0.4145079 0.0000000), wk = 0.0078895 k( 124) = ( 0.2051282 0.4441156 0.0000000), wk = 0.0078895 k( 125) = ( 0.2051282 0.4737233 0.0000000), wk = 0.0078895 k( 126) = ( 0.2051282 0.5033310 0.0000000), wk = 0.0078895 k( 127) = ( 0.2051282 0.5329387 0.0000000), wk = 0.0078895 k( 128) = ( 0.2051282 0.5625464 0.0000000), wk = 0.0078895 k( 129) = ( 0.2307692 0.3997040 0.0000000), wk = 0.0039448 k( 130) = ( 0.2307692 0.4293117 0.0000000), wk = 0.0078895 k( 131) = ( 0.2307692 0.4589194 0.0000000), wk = 0.0078895 k( 132) = ( 0.2307692 0.4885272 0.0000000), wk = 0.0078895 k( 133) = ( 0.2307692 0.5181349 0.0000000), wk = 0.0078895 k( 134) = ( 0.2307692 0.5477426 0.0000000), wk = 0.0078895 k( 135) = ( 0.2307692 0.5773503 0.0000000), wk = 0.0039448 k( 136) = ( 0.2564103 0.4441156 0.0000000), wk = 0.0039448 k( 137) = ( 0.2564103 0.4737233 0.0000000), wk = 0.0078895 k( 138) = ( 0.2564103 0.5033310 0.0000000), wk = 0.0078895 k( 139) = ( 0.2564103 0.5329387 0.0000000), wk = 0.0078895 k( 140) = ( 0.2564103 0.5625464 0.0000000), wk = 0.0078895 k( 141) = ( 0.2820513 0.4885272 0.0000000), wk = 0.0039448 k( 142) = ( 0.2820513 0.5181349 0.0000000), wk = 0.0078895 k( 143) = ( 0.2820513 0.5477426 0.0000000), wk = 0.0078895 k( 144) = ( 0.2820513 0.5773503 0.0000000), wk = 0.0039448 k( 145) = ( 0.3076923 0.5329387 0.0000000), wk = 0.0039448 k( 146) = ( 0.3076923 0.5625464 0.0000000), wk = 0.0078895 k( 147) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0013149 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0006575 k( 2) = ( 0.0000000 0.0256410 0.0000000), wk = 0.0039448 k( 3) = ( 0.0000000 0.0512821 0.0000000), wk = 0.0039448 k( 4) = ( 0.0000000 0.0769231 0.0000000), wk = 0.0039448 k( 5) = ( 0.0000000 0.1025641 0.0000000), wk = 0.0039448 k( 6) = ( 0.0000000 0.1282051 0.0000000), wk = 0.0039448 k( 7) = ( 0.0000000 0.1538462 0.0000000), wk = 0.0039448 k( 8) = ( 0.0000000 0.1794872 0.0000000), wk = 0.0039448 k( 9) = ( 0.0000000 0.2051282 0.0000000), wk = 0.0039448 k( 10) = ( 0.0000000 0.2307692 0.0000000), wk = 0.0039448 k( 11) = ( 0.0000000 0.2564103 0.0000000), wk = 0.0039448 k( 12) = ( 0.0000000 0.2820513 0.0000000), wk = 0.0039448 k( 13) = ( 0.0000000 0.3076923 0.0000000), wk = 0.0039448 k( 14) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0039448 k( 15) = ( 0.0000000 0.3589744 0.0000000), wk = 0.0039448 k( 16) = ( 0.0000000 0.3846154 0.0000000), wk = 0.0039448 k( 17) = ( 0.0000000 0.4102564 0.0000000), wk = 0.0039448 k( 18) = ( 0.0000000 0.4358974 0.0000000), wk = 0.0039448 k( 19) = ( 0.0000000 0.4615385 0.0000000), wk = 0.0039448 k( 20) = ( 0.0000000 0.4871795 0.0000000), wk = 0.0039448 k( 21) = ( 0.0256410 0.0256410 0.0000000), wk = 0.0039448 k( 22) = ( 0.0256410 0.0512821 0.0000000), wk = 0.0078895 k( 23) = ( 0.0256410 0.0769231 0.0000000), wk = 0.0078895 k( 24) = ( 0.0256410 0.1025641 0.0000000), wk = 0.0078895 k( 25) = ( 0.0256410 0.1282051 0.0000000), wk = 0.0078895 k( 26) = ( 0.0256410 0.1538462 0.0000000), wk = 0.0078895 k( 27) = ( 0.0256410 0.1794872 0.0000000), wk = 0.0078895 k( 28) = ( 0.0256410 0.2051282 0.0000000), wk = 0.0078895 k( 29) = ( 0.0256410 0.2307692 0.0000000), wk = 0.0078895 k( 30) = ( 0.0256410 0.2564103 0.0000000), wk = 0.0078895 k( 31) = ( 0.0256410 0.2820513 0.0000000), wk = 0.0078895 k( 32) = ( 0.0256410 0.3076923 0.0000000), wk = 0.0078895 k( 33) = ( 0.0256410 0.3333333 0.0000000), wk = 0.0078895 k( 34) = ( 0.0256410 0.3589744 0.0000000), wk = 0.0078895 k( 35) = ( 0.0256410 0.3846154 0.0000000), wk = 0.0078895 k( 36) = ( 0.0256410 0.4102564 0.0000000), wk = 0.0078895 k( 37) = ( 0.0256410 0.4358974 0.0000000), wk = 0.0078895 k( 38) = ( 0.0256410 0.4615385 0.0000000), wk = 0.0078895 k( 39) = ( 0.0256410 0.4871795 0.0000000), wk = 0.0039448 k( 40) = ( 0.0512821 0.0512821 0.0000000), wk = 0.0039448 k( 41) = ( 0.0512821 0.0769231 0.0000000), wk = 0.0078895 k( 42) = ( 0.0512821 0.1025641 0.0000000), wk = 0.0078895 k( 43) = ( 0.0512821 0.1282051 0.0000000), wk = 0.0078895 k( 44) = ( 0.0512821 0.1538462 0.0000000), wk = 0.0078895 k( 45) = ( 0.0512821 0.1794872 0.0000000), wk = 0.0078895 k( 46) = ( 0.0512821 0.2051282 0.0000000), wk = 0.0078895 k( 47) = ( 0.0512821 0.2307692 0.0000000), wk = 0.0078895 k( 48) = ( 0.0512821 0.2564103 0.0000000), wk = 0.0078895 k( 49) = ( 0.0512821 0.2820513 0.0000000), wk = 0.0078895 k( 50) = ( 0.0512821 0.3076923 0.0000000), wk = 0.0078895 k( 51) = ( 0.0512821 0.3333333 0.0000000), wk = 0.0078895 k( 52) = ( 0.0512821 0.3589744 0.0000000), wk = 0.0078895 k( 53) = ( 0.0512821 0.3846154 0.0000000), wk = 0.0078895 k( 54) = ( 0.0512821 0.4102564 0.0000000), wk = 0.0078895 k( 55) = ( 0.0512821 0.4358974 0.0000000), wk = 0.0078895 k( 56) = ( 0.0512821 0.4615385 0.0000000), wk = 0.0078895 k( 57) = ( 0.0769231 0.0769231 0.0000000), wk = 0.0039448 k( 58) = ( 0.0769231 0.1025641 0.0000000), wk = 0.0078895 k( 59) = ( 0.0769231 0.1282051 0.0000000), wk = 0.0078895 k( 60) = ( 0.0769231 0.1538462 0.0000000), wk = 0.0078895 k( 61) = ( 0.0769231 0.1794872 0.0000000), wk = 0.0078895 k( 62) = ( 0.0769231 0.2051282 0.0000000), wk = 0.0078895 k( 63) = ( 0.0769231 0.2307692 0.0000000), wk = 0.0078895 k( 64) = ( 0.0769231 0.2564103 0.0000000), wk = 0.0078895 k( 65) = ( 0.0769231 0.2820513 0.0000000), wk = 0.0078895 k( 66) = ( 0.0769231 0.3076923 0.0000000), wk = 0.0078895 k( 67) = ( 0.0769231 0.3333333 0.0000000), wk = 0.0078895 k( 68) = ( 0.0769231 0.3589744 0.0000000), wk = 0.0078895 k( 69) = ( 0.0769231 0.3846154 0.0000000), wk = 0.0078895 k( 70) = ( 0.0769231 0.4102564 0.0000000), wk = 0.0078895 k( 71) = ( 0.0769231 0.4358974 0.0000000), wk = 0.0078895 k( 72) = ( 0.0769231 0.4615385 0.0000000), wk = 0.0039448 k( 73) = ( 0.1025641 0.1025641 0.0000000), wk = 0.0039448 k( 74) = ( 0.1025641 0.1282051 0.0000000), wk = 0.0078895 k( 75) = ( 0.1025641 0.1538462 0.0000000), wk = 0.0078895 k( 76) = ( 0.1025641 0.1794872 0.0000000), wk = 0.0078895 k( 77) = ( 0.1025641 0.2051282 0.0000000), wk = 0.0078895 k( 78) = ( 0.1025641 0.2307692 0.0000000), wk = 0.0078895 k( 79) = ( 0.1025641 0.2564103 0.0000000), wk = 0.0078895 k( 80) = ( 0.1025641 0.2820513 0.0000000), wk = 0.0078895 k( 81) = ( 0.1025641 0.3076923 0.0000000), wk = 0.0078895 k( 82) = ( 0.1025641 0.3333333 0.0000000), wk = 0.0078895 k( 83) = ( 0.1025641 0.3589744 0.0000000), wk = 0.0078895 k( 84) = ( 0.1025641 0.3846154 0.0000000), wk = 0.0078895 k( 85) = ( 0.1025641 0.4102564 0.0000000), wk = 0.0078895 k( 86) = ( 0.1025641 0.4358974 0.0000000), wk = 0.0078895 k( 87) = ( 0.1282051 0.1282051 0.0000000), wk = 0.0039448 k( 88) = ( 0.1282051 0.1538462 0.0000000), wk = 0.0078895 k( 89) = ( 0.1282051 0.1794872 0.0000000), wk = 0.0078895 k( 90) = ( 0.1282051 0.2051282 0.0000000), wk = 0.0078895 k( 91) = ( 0.1282051 0.2307692 0.0000000), wk = 0.0078895 k( 92) = ( 0.1282051 0.2564103 0.0000000), wk = 0.0078895 k( 93) = ( 0.1282051 0.2820513 0.0000000), wk = 0.0078895 k( 94) = ( 0.1282051 0.3076923 0.0000000), wk = 0.0078895 k( 95) = ( 0.1282051 0.3333333 0.0000000), wk = 0.0078895 k( 96) = ( 0.1282051 0.3589744 0.0000000), wk = 0.0078895 k( 97) = ( 0.1282051 0.3846154 0.0000000), wk = 0.0078895 k( 98) = ( 0.1282051 0.4102564 0.0000000), wk = 0.0078895 k( 99) = ( 0.1282051 0.4358974 0.0000000), wk = 0.0039448 k( 100) = ( 0.1538462 0.1538462 0.0000000), wk = 0.0039448 k( 101) = ( 0.1538462 0.1794872 0.0000000), wk = 0.0078895 k( 102) = ( 0.1538462 0.2051282 0.0000000), wk = 0.0078895 k( 103) = ( 0.1538462 0.2307692 0.0000000), wk = 0.0078895 k( 104) = ( 0.1538462 0.2564103 0.0000000), wk = 0.0078895 k( 105) = ( 0.1538462 0.2820513 0.0000000), wk = 0.0078895 k( 106) = ( 0.1538462 0.3076923 0.0000000), wk = 0.0078895 k( 107) = ( 0.1538462 0.3333333 0.0000000), wk = 0.0078895 k( 108) = ( 0.1538462 0.3589744 0.0000000), wk = 0.0078895 k( 109) = ( 0.1538462 0.3846154 0.0000000), wk = 0.0078895 k( 110) = ( 0.1538462 0.4102564 0.0000000), wk = 0.0078895 k( 111) = ( 0.1794872 0.1794872 0.0000000), wk = 0.0039448 k( 112) = ( 0.1794872 0.2051282 0.0000000), wk = 0.0078895 k( 113) = ( 0.1794872 0.2307692 0.0000000), wk = 0.0078895 k( 114) = ( 0.1794872 0.2564103 0.0000000), wk = 0.0078895 k( 115) = ( 0.1794872 0.2820513 0.0000000), wk = 0.0078895 k( 116) = ( 0.1794872 0.3076923 0.0000000), wk = 0.0078895 k( 117) = ( 0.1794872 0.3333333 0.0000000), wk = 0.0078895 k( 118) = ( 0.1794872 0.3589744 0.0000000), wk = 0.0078895 k( 119) = ( 0.1794872 0.3846154 0.0000000), wk = 0.0078895 k( 120) = ( 0.1794872 0.4102564 0.0000000), wk = 0.0039448 k( 121) = ( 0.2051282 0.2051282 0.0000000), wk = 0.0039448 k( 122) = ( 0.2051282 0.2307692 0.0000000), wk = 0.0078895 k( 123) = ( 0.2051282 0.2564103 0.0000000), wk = 0.0078895 k( 124) = ( 0.2051282 0.2820513 0.0000000), wk = 0.0078895 k( 125) = ( 0.2051282 0.3076923 0.0000000), wk = 0.0078895 k( 126) = ( 0.2051282 0.3333333 0.0000000), wk = 0.0078895 k( 127) = ( 0.2051282 0.3589744 0.0000000), wk = 0.0078895 k( 128) = ( 0.2051282 0.3846154 0.0000000), wk = 0.0078895 k( 129) = ( 0.2307692 0.2307692 0.0000000), wk = 0.0039448 k( 130) = ( 0.2307692 0.2564103 0.0000000), wk = 0.0078895 k( 131) = ( 0.2307692 0.2820513 0.0000000), wk = 0.0078895 k( 132) = ( 0.2307692 0.3076923 0.0000000), wk = 0.0078895 k( 133) = ( 0.2307692 0.3333333 0.0000000), wk = 0.0078895 k( 134) = ( 0.2307692 0.3589744 0.0000000), wk = 0.0078895 k( 135) = ( 0.2307692 0.3846154 0.0000000), wk = 0.0039448 k( 136) = ( 0.2564103 0.2564103 0.0000000), wk = 0.0039448 k( 137) = ( 0.2564103 0.2820513 0.0000000), wk = 0.0078895 k( 138) = ( 0.2564103 0.3076923 0.0000000), wk = 0.0078895 k( 139) = ( 0.2564103 0.3333333 0.0000000), wk = 0.0078895 k( 140) = ( 0.2564103 0.3589744 0.0000000), wk = 0.0078895 k( 141) = ( 0.2820513 0.2820513 0.0000000), wk = 0.0039448 k( 142) = ( 0.2820513 0.3076923 0.0000000), wk = 0.0078895 k( 143) = ( 0.2820513 0.3333333 0.0000000), wk = 0.0078895 k( 144) = ( 0.2820513 0.3589744 0.0000000), wk = 0.0039448 k( 145) = ( 0.3076923 0.3076923 0.0000000), wk = 0.0039448 k( 146) = ( 0.3076923 0.3333333 0.0000000), wk = 0.0078895 k( 147) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0013149 Dense grid: 158045 G-vectors FFT dimensions: ( 36, 36, 288) Dynamical RAM for wfc: 603.15 MB Dynamical RAM for wfc (w. buffer): 603.15 MB Dynamical RAM for str. fact: 1.21 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 15.38 MB Dynamical RAM for qrad: 7.04 MB Dynamical RAM for rho,v,vnew: 15.78 MB Dynamical RAM for G-vectors: 2.56 MB Dynamical RAM for h,s,v(r/c): 11718.75 MB Dynamical RAM for : 24.90 MB Dynamical RAM for psi: 2412.60 MB Dynamical RAM for hpsi: 2412.60 MB Dynamical RAM for wfcinit/wfcrot: 1270.97 MB Estimated static dynamical RAM per process > 652.61 MB Estimated max dynamical RAM per process > 16.82 GB Estimated total dynamical RAM > 1210.88 GB Really copied psic H->D Really copied psic_nc H->D Really copied mill H->D Really copied g H->D Really copied gg H->D Really copied wg H->D Really copied fcoef H->D Really copied eigts1 H->D Really copied eigts2 H->D Really copied eigts3 H->D The potential is recalculated from file : ./tmp_2L_39/MoTe2_2L_39.save/charge-density Starting wfcs are random Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 of 9 on this pool Really copied g2kin H->D Really copied evc H->D Really copied et H->D %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cegterg (1): cannot allocate vc_d %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...