Program PWSCF v.6.4.1 starts on 2Feb2023 at 16:53: 9 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 4 processor cores Number of MPI processes: 1 Threads/MPI process: 4 MPI processes distributed on 1 nodes Waiting for input... Reading input from standard input Warning: card K_POINTS{CRYSTAL_B} ignored Warning: card 15 ignored Warning: card 0.0000000000 0.0000000000 0.0000000000 20 ignored Warning: card -0.5000000000 0.5000000000 0.0000000000 20 ignored Warning: card -0.3333333333 0.6666666667 0.0000000000 0 ignored Warning: card 0.3333333333 0.3333333333 0.0000000000 20 ignored Warning: card 0.0000000000 0.0000000000 0.0000000000 20 ignored Warning: card 0.0000000000 0.0000000000 0.5000000000 20 ignored Warning: card 0.3333333333 0.3333333333 0.5000000000 0 ignored Warning: card -0.3333333333 0.6666666667 0.5000000000 20 ignored Warning: card -0.5000000000 0.5000000000 0.5000000000 20 ignored Warning: card -0.5000000000 0.5000000000 0.0000000000 0 ignored Warning: card 0.0000000000 0.0000000000 0.0000000000 20 ignored Warning: card 0.0000000000 0.5000000000 0.0000000000 20 ignored Warning: card 0.0000000000 0.5000000000 0.5000000000 20 ignored Warning: card 0.0000000000 0.0000000000 0.5000000000 20 ignored Warning: card -0.5000000000 0.5000000000 0.5000000000 0 ignored 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: ./data/\WS2.save\ gamma-point specific algorithms are used Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1147 913 223 136831 97901 12075 bravais-lattice index = 4 lattice parameter (alat) = 6.4253 a.u. unit-cell volume = 1012.1295 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 400.0000 Ry Exchange-correlation = LDA ( 1 1 0 0 0 0) celldm(1)= 6.425300 celldm(2)= 0.000000 celldm(3)= 4.405805 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 4.405805 ) 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 0.226973 ) PseudoPot. # 1 for W read from file: .\W.pz-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9ef4c94eec7d1a4675d5514849e1cf1d Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.6.2.2 Using radial grid of 1273 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for S read from file: .\S.pz-n-rrkjus_psl.0.1.UPF MD5 check sum: 5998b160e9d687a16c6a076e01a4d6f9 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1151 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 W 14.00 183.84000 W ( 1.00) S 6.00 32.06500 S ( 1.00) No symmetry 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 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class and the name of the first element: E 1 identity Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.3332015 0.6667985 0.2500000 ) 2 W tau( 2) = ( 0.6667985 0.3332015 0.7500000 ) 3 S tau( 3) = ( 0.3333428 0.6666572 0.6529085 ) 4 S tau( 4) = ( 0.3333428 0.6666572 0.8470915 ) 5 S tau( 5) = ( 0.6666572 0.3333428 0.1529085 ) 6 S tau( 6) = ( 0.6666572 0.3333428 0.3470915 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 W tau( 1) = ( 0.7181778 0.7699526 0.0567433 ) 2 W tau( 2) = ( 0.8591725 0.3847480 0.1702299 ) 3 S tau( 3) = ( 0.7182375 0.7697894 0.1481928 ) 4 S tau( 4) = ( 0.7182375 0.7697894 0.1922671 ) 5 S tau( 5) = ( 0.8591127 0.3849111 0.0347061 ) 6 S tau( 6) = ( 0.8591127 0.3849111 0.0787805 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 68416 G-vectors FFT dimensions: ( 45, 45, 192) Smooth grid: 48951 G-vectors FFT dimensions: ( 40, 40, 162) Dynamical RAM for wfc: 2.99 MB Dynamical RAM for wfc (w. buffer): 2.99 MB Dynamical RAM for str. fact: 2.09 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 6.34 MB Dynamical RAM for qrad: 3.28 MB Dynamical RAM for rho,v,vnew: 12.03 MB Dynamical RAM for G-vectors: 4.29 MB Dynamical RAM for h,s,v(r/c): 0.38 MB Dynamical RAM for : 0.02 MB Dynamical RAM for psi: 11.94 MB Dynamical RAM for hpsi: 11.94 MB Dynamical RAM for spsi: 11.94 MB Dynamical RAM for wfcinit/wfcrot: 7.88 MB Dynamical RAM for addusdens: 198.35 MB Estimated static dynamical RAM per process > 48.98 MB Estimated max dynamical RAM per process > 247.33 MB The potential is recalculated from file : ./data/\WS2.save\charge-density negative rho (up, down): 9.174E-04 0.000E+00 Starting wfcs are 42 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 7.8 secs ethr = 1.92E-09, avg # of iterations = 25.0 total cpu time spent up to now is 7.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6038 PWs) bands (ev): -69.4195 -68.7407 -37.7224 -37.3499 -36.3899 -35.1631 -32.8290 -32.5218 -12.7198 -12.4403 -10.3484 -9.6810 -8.4656 -7.7797 -7.1049 -5.5115 -4.3447 -1.2272 -0.6296 -0.5972 0.5784 1.4786 2.7161 3.6986 4.0675 6.7919 7.9181 8.3036 8.7934 9.8156 10.6546 10.9581 Writing output data file WS2.save\ init_run : 3.78s CPU 2.49s WALL ( 1 calls) electrons : 4.89s CPU 1.57s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit:atom : 0.03s CPU 0.00s WALL ( 1 calls) wfcinit:wfcr : 0.22s CPU 0.09s WALL ( 1 calls) potinit : 0.12s CPU 0.05s WALL ( 1 calls) hinit0 : 3.14s CPU 2.21s WALL ( 1 calls) Called by electrons: c_bands : 4.89s CPU 1.57s WALL ( 1 calls) v_of_rho : 0.12s CPU 0.03s WALL ( 1 calls) v_h : 0.00s CPU 0.01s WALL ( 1 calls) v_xc : 0.12s CPU 0.03s WALL ( 1 calls) newd : 0.50s CPU 0.21s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 1 calls) regterg : 4.59s CPU 1.44s WALL ( 2 calls) Called by sum_band: Called by *egterg: h_psi : 3.30s CPU 1.06s WALL ( 28 calls) s_psi : 0.09s CPU 0.05s WALL ( 28 calls) g_psi : 0.00s CPU 0.01s WALL ( 25 calls) rdiaghg : 0.19s CPU 0.05s WALL ( 26 calls) regterg:over : 0.36s CPU 0.11s WALL ( 25 calls) regterg:upda : 0.38s CPU 0.10s WALL ( 25 calls) regterg:last : 0.31s CPU 0.09s WALL ( 6 calls) Called by h_psi: h_psi:pot : 3.11s CPU 1.05s WALL ( 28 calls) h_psi:calbec : 0.17s CPU 0.06s WALL ( 28 calls) vloc_psi : 2.64s CPU 0.94s WALL ( 28 calls) add_vuspsi : 0.30s CPU 0.04s WALL ( 28 calls) General routines calbec : 0.17s CPU 0.06s WALL ( 28 calls) fft : 0.00s CPU 0.01s WALL ( 6 calls) ffts : 0.00s CPU 0.00s WALL ( 1 calls) fftw : 1.72s CPU 0.61s WALL ( 536 calls) interpolate : 0.00s CPU 0.01s WALL ( 1 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls) Parallel routines PWSCF : 12.42s CPU 7.91s WALL This run was terminated on: 16:53:17 2Feb2023 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=