Program PWSCF v.6.2 starts on 19Sep2020 at 13:34:53 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), running on 40 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 40 Reading input from pw.in Warning: card &IONS ignored Warning: card / ignored Warning: card &CELL ignored Warning: card / 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 IMPORTANT: XC functional enforced from input : Exchange-correlation = VDW-DF2 ( 1 4 13 0 2 0) Any further DFT definition will be discarded Please, verify this is what you really want Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 14 14 4 1426 1426 226 Max 15 15 5 1459 1459 249 Sum 595 595 187 57943 57943 9313 Title: MyTitle bravais-lattice index = 0 lattice parameter (alat) = 4.6752 a.u. unit-cell volume = 429.2476 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 100.0000 Ry charge density cutoff = 400.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.1000 number of iterations used = 8 plain mixing Exchange-correlation = VDW-DF2 ( 1 4 13 0 2 0) celldm(1)= 4.675182 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.500000 -0.866025 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 4.850445 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 0.000000 ) b(2) = ( 1.000000 0.577350 0.000000 ) b(3) = ( 0.000000 0.000000 0.206167 ) PseudoPot. # 1 for C read from file: /home/MatSim/dhvaneel.visaria/VDW/graphene/df2/C.UPF MD5 check sum: 27a522600988f1ff8828069e1aec5f37 Pseudo is Norm-conserving, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 Using radial grid of 1073 points, 1 beta functions with: l(1) = 1 vdW kernel table read from file vdW_kernel_table MD5 check sum: b23fd4dea8490357400c7d31645df2de atomic species valence mass pseudopotential C 4.00 12.01000 C( 1.00) 24 Sym. Ops., with inversion, found (12 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) = ( 0.5000000 0.2886751 0.0000000 ) number of k points= 19 gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0833333 0.0481125 0.0000000), wk = 0.0833333 k( 3) = ( 0.1666667 0.0962250 0.0000000), wk = 0.0833333 k( 4) = ( 0.2500000 0.1443376 0.0000000), wk = 0.0833333 k( 5) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0833333 k( 6) = ( 0.4166667 0.2405626 0.0000000), wk = 0.0833333 k( 7) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0416667 k( 8) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0833333 k( 9) = ( 0.2500000 0.0481125 0.0000000), wk = 0.1666667 k( 10) = ( 0.3333333 0.0962250 0.0000000), wk = 0.1666667 k( 11) = ( 0.4166667 0.1443376 0.0000000), wk = 0.1666667 k( 12) = ( 0.5000000 0.1924501 0.0000000), wk = 0.1666667 k( 13) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0833333 k( 14) = ( 0.4166667 0.0481125 0.0000000), wk = 0.1666667 k( 15) = ( 0.5000000 0.0962250 0.0000000), wk = 0.1666667 k( 16) = ( 0.5833333 0.1443376 0.0000000), wk = 0.0833333 k( 17) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0833333 k( 18) = ( 0.5833333 0.0481125 0.0000000), wk = 0.1666667 k( 19) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0277778 Dense grid: 57943 G-vectors FFT dimensions: ( 30, 30, 150) Estimated max dynamical RAM per process > 1.99 MB Estimated total dynamical RAM > 79.57 MB Initial potential from superposition of free atoms starting charge 7.99991, renormalised to 8.00000 negative rho (up, down): 5.445E-07 0.000E+00 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % % % You are using vdW-DF, which was implemented by the Thonhauser group. % % Please cite the following two papers that made this development % % possible and the two reviews that describe the various versions: % % % % T. Thonhauser et al., PRL 115, 136402 (2015). % % T. Thonhauser et al., PRB 76, 125112 (2007). % % K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). % % D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). % % % % % % If you are calculating the stress with vdW-DF, please also cite: % % % % R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012). % % % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.4 secs Self-consistent Calculation iteration # 1 ecut= 100.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 negative rho (up, down): 1.192E-07 0.000E+00 total cpu time spent up to now is 0.7 secs total energy = -23.00416563 Ry Harris-Foulkes estimate = -23.02937753 Ry estimated scf accuracy < 0.21840186 Ry iteration # 2 ecut= 100.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 2.73E-03, avg # of iterations = 1.0 total cpu time spent up to now is 0.8 secs total energy = -22.91003658 Ry Harris-Foulkes estimate = -23.00530326 Ry estimated scf accuracy < 0.16330738 Ry iteration # 3 ecut= 100.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 2.04E-03, avg # of iterations = 3.2 total cpu time spent up to now is 1.0 secs total energy = -22.94245339 Ry Harris-Foulkes estimate = -22.94143157 Ry estimated scf accuracy < 0.00456118 Ry iteration # 4 ecut= 100.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 5.70E-05, avg # of iterations = 4.7 total cpu time spent up to now is 1.2 secs total energy = -22.94185655 Ry Harris-Foulkes estimate = -22.94275603 Ry estimated scf accuracy < 0.00665173 Ry iteration # 5 ecut= 100.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 5.70E-05, avg # of iterations = 1.2 total cpu time spent up to now is 1.4 secs total energy = -22.94035162 Ry Harris-Foulkes estimate = -22.94193263 Ry estimated scf accuracy < 0.00346927 Ry iteration # 6 ecut= 100.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 4.34E-05, avg # of iterations = 2.3 total cpu time spent up to now is 1.5 secs total energy = -22.94081935 Ry Harris-Foulkes estimate = -22.94079027 Ry estimated scf accuracy < 0.00011247 Ry iteration # 7 ecut= 100.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 3.4 total cpu time spent up to now is 1.7 secs total energy = -22.94076299 Ry Harris-Foulkes estimate = -22.94083162 Ry estimated scf accuracy < 0.00013260 Ry iteration # 8 ecut= 100.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 3.3 total cpu time spent up to now is 2.0 secs total energy = -22.94078242 Ry Harris-Foulkes estimate = -22.94078156 Ry estimated scf accuracy < 0.00000264 Ry iteration # 9 ecut= 100.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.30E-08, avg # of iterations = 2.3 total cpu time spent up to now is 2.1 secs total energy = -22.94078238 Ry Harris-Foulkes estimate = -22.94078277 Ry estimated scf accuracy < 0.00000271 Ry iteration # 10 ecut= 100.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.30E-08, avg # of iterations = 2.5 total cpu time spent up to now is 2.3 secs total energy = -22.94078264 Ry Harris-Foulkes estimate = -22.94078264 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 100.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2.5 secs total energy = -22.94078265 Ry Harris-Foulkes estimate = -22.94078265 Ry estimated scf accuracy < 3.4E-09 Ry iteration # 12 ecut= 100.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 4.23E-11, avg # of iterations = 2.5 total cpu time spent up to now is 2.6 secs total energy = -22.94078265 Ry Harris-Foulkes estimate = -22.94078265 Ry estimated scf accuracy < 9.8E-11 Ry iteration # 13 ecut= 100.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.22E-12, avg # of iterations = 2.3 total cpu time spent up to now is 2.8 secs total energy = -22.94078265 Ry Harris-Foulkes estimate = -22.94078265 Ry estimated scf accuracy < 7.5E-10 Ry iteration # 14 ecut= 100.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.22E-12, avg # of iterations = 2.8 total cpu time spent up to now is 3.0 secs total energy = -22.94078265 Ry Harris-Foulkes estimate = -22.94078265 Ry estimated scf accuracy < 8.4E-12 Ry iteration # 15 ecut= 100.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.05E-13, avg # of iterations = 2.0 total cpu time spent up to now is 3.2 secs total energy = -22.94078265 Ry Harris-Foulkes estimate = -22.94078265 Ry estimated scf accuracy < 5.0E-12 Ry iteration # 16 ecut= 100.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.7 total cpu time spent up to now is 3.3 secs total energy = -22.94078265 Ry Harris-Foulkes estimate = -22.94078265 Ry estimated scf accuracy < 1.2E-12 Ry iteration # 17 ecut= 100.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 3.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7255 PWs) bands (ev): -20.6996 -8.7699 -4.5037 -4.5037 1.4448 2.6740 3.9721 6.8964 k = 0.0833 0.0481 0.0000 ( 7275 PWs) bands (ev): -20.5378 -8.5750 -5.1369 -4.8286 1.6659 2.8943 4.1966 7.1135 k = 0.1667 0.0962 0.0000 ( 7275 PWs) bands (ev): -20.0545 -7.9956 -6.7349 -5.5961 2.3290 3.5524 4.8699 7.3065 k = 0.2500 0.1443 0.0000 ( 7269 PWs) bands (ev): -19.2560 -8.7877 -7.0514 -6.4564 3.4325 4.6220 5.9748 5.9895 k = 0.3333 0.1925 0.0000 ( 7259 PWs) bands (ev): -18.1555 -10.9462 -7.1782 -5.7935 3.6486 4.9712 6.2149 6.6776 k = 0.4167 0.2406 0.0000 ( 7247 PWs) bands (ev): -16.7893 -13.0001 -7.6453 -4.3863 1.5617 6.4234 6.9570 8.1393 k =-0.5000-0.2887 0.0000 ( 7236 PWs) bands (ev): -15.5975 -14.4290 -7.8059 -3.5554 0.4870 6.3477 9.2518 9.3850 k = 0.1667 0.0000 0.0000 ( 7277 PWs) bands (ev): -20.2153 -8.1877 -6.1520 -5.4762 2.1081 3.3337 4.6457 7.5459 k = 0.2500 0.0481 0.0000 ( 7277 PWs) bands (ev): -19.5744 -7.8273 -7.4247 -6.4418 2.9917 4.2063 5.5435 6.7615 k = 0.3333 0.0962 0.0000 ( 7257 PWs) bands (ev): -18.6246 -9.8541 -7.3119 -6.3171 4.3137 4.6252 5.5608 6.8841 k = 0.4167 0.1443 0.0000 ( 7247 PWs) bands (ev): -17.3871 -11.9303 -7.9391 -4.9502 2.4865 6.0651 7.2337 7.2554 k = 0.5000 0.1925 0.0000 ( 7218 PWs) bands (ev): -15.9525 -13.8147 -8.2645 -3.6582 0.7529 7.0549 8.2435 9.3321 k = 0.3333 0.0000 0.0000 ( 7263 PWs) bands (ev): -18.7821 -9.1535 -7.7416 -6.4943 4.0942 5.0867 5.2870 6.6657 k = 0.4167 0.0481 0.0000 ( 7242 PWs) bands (ev): -17.6933 -10.8430 -8.7744 -5.2517 3.1761 5.6301 6.7697 8.2305 k = 0.5000 0.0962 0.0000 ( 7229 PWs) bands (ev): -16.3478 -12.6990 -9.3495 -3.8400 1.2969 7.5824 8.5708 8.8854 k = 0.5833 0.1443 0.0000 ( 7204 PWs) bands (ev): -15.1806 -14.0581 -9.5347 -2.9607 0.2485 8.7810 9.8252 9.9979 k = 0.5000 0.0000 0.0000 ( 7241 PWs) bands (ev): -16.4902 -11.8900 -10.1843 -3.9216 1.5826 7.3659 8.2766 10.0103 k = 0.5833 0.0481 0.0000 ( 7227 PWs) bands (ev): -15.1114 -13.2615 -10.8798 -2.5516 0.0817 9.3928 9.4636 10.8829 k = 0.6667 0.0000 0.0000 ( 7230 PWs) bands (ev): -13.9353 -13.9353 -11.6933 -1.2079 -1.2079 9.2901 11.1879 11.1879 the Fermi energy is -1.2079 ev ! total energy = -22.94078265 Ry Harris-Foulkes estimate = -22.94078265 Ry estimated scf accuracy < 2.1E-14 Ry The total energy is the sum of the following terms: one-electron contribution = -116.40327072 Ry hartree contribution = 59.77294255 Ry xc contribution = -7.20483050 Ry ewald contribution = 40.89453274 Ry smearing contrib. (-TS) = -0.00015672 Ry convergence has been achieved in 17 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 9.90 0.00010408 0.00000000 0.00000000 15.31 0.00 0.00 -0.00000000 0.00010408 0.00000000 -0.00 15.31 0.00 0.00000000 -0.00000000 -0.00000636 0.00 -0.00 -0.94 Writing output data file dfpt_24_24_137407890.save init_run : 0.08s CPU 0.09s WALL ( 1 calls) electrons : 2.95s CPU 3.14s WALL ( 1 calls) forces : 0.00s CPU 0.01s WALL ( 1 calls) stress : 0.03s CPU 0.03s WALL ( 1 calls) Called by init_run: wfcinit : 0.05s CPU 0.06s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 2.43s CPU 2.58s WALL ( 17 calls) sum_band : 0.26s CPU 0.27s WALL ( 17 calls) v_of_rho : 0.27s CPU 0.28s WALL ( 18 calls) mix_rho : 0.00s CPU 0.01s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 703 calls) cegterg : 2.42s CPU 2.55s WALL ( 323 calls) Called by sum_band: Called by *egterg: h_psi : 1.27s CPU 1.37s WALL ( 1203 calls) g_psi : 0.00s CPU 0.00s WALL ( 861 calls) cdiaghg : 0.90s CPU 0.90s WALL ( 1184 calls) Called by h_psi: h_psi:pot : 1.27s CPU 1.36s WALL ( 1203 calls) h_psi:calbec : 0.03s CPU 0.03s WALL ( 1203 calls) vloc_psi : 1.24s CPU 1.31s WALL ( 1203 calls) add_vuspsi : 0.00s CPU 0.01s WALL ( 1203 calls) General routines calbec : 0.03s CPU 0.03s WALL ( 1298 calls) fft : 0.19s CPU 0.20s WALL ( 1149 calls) fftw : 1.37s CPU 1.49s WALL ( 16096 calls) Parallel routines fft_scatt_xy : 0.07s CPU 0.08s WALL ( 17245 calls) fft_scatt_yz : 0.60s CPU 0.62s WALL ( 17245 calls) PWSCF : 3.86s CPU 4.63s WALL This run was terminated on: 13:34:58 19Sep2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 1215876 resources: utime ~154s, stime ~10s, Rss ~44244, inblocks ~0, outblocks ~423616