Program PWSCF v.6.1 (svn rev. 13369) starts on 19Oct2017 at 21: 6:58 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 Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 file Mo.pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized ------------------------------------- Parameters for Dispersion Correction: ------------------------------------- atom VdW radius C_6 Mo 3.097 855.833 S 3.180 193.230 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 18 9 2 10274 3637 546 Max 19 10 3 10431 3732 695 Sum 583 301 91 330547 117283 20487 bravais-lattice index = 4 lattice parameter (alat) = 5.9723 a.u. unit-cell volume = 5264.0690 (a.u.)^3 number of atoms/cell = 21 number of atomic types = 2 number of electrons = 182.00 number of Kohn-Sham states= 109 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.0100 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) nstep = 50 Effective Screening Medium Method ================================= Boundary Conditions: Vacuum-Slab-Vacuum grid points for fit at edges = 4 celldm(1)= 5.972290 celldm(2)= 0.000000 celldm(3)= 28.534363 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 28.534363 ) 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 0.035045 ) PseudoPot. # 1 for Mo read from file: /marconi/home/userexternal/imuhamma/upf_files/Mo.pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: af6cc1ed899806b18f90580208a156e4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.6.1 svn rev. 13369 Using radial grid of 1229 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: /marconi/home/userexternal/imuhamma/upf_files/S.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 238fd956e3ba0d7c32318c8b6880ad2d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.6.1 svn rev. 13369 Using radial grid of 1151 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 atomic species valence mass pseudopotential Mo 14.00 95.94000 Mo( 1.00) S 6.00 32.06500 S( 1.00) 6 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Mo tau( 1) = ( -0.0000000 0.5773503 0.9725826 ) 2 Mo tau( 2) = ( -0.0000000 0.5773503 4.8629129 ) 3 Mo tau( 3) = ( -0.0000000 0.5773503 8.7532433 ) 4 Mo tau( 4) = ( -0.0000000 0.5773503 12.6435736 ) 5 Mo tau( 5) = ( 0.5000000 0.2886751 2.9177478 ) 6 Mo tau( 6) = ( 0.5000000 0.2886751 6.8080781 ) 7 Mo tau( 7) = ( 0.5000000 0.2886751 10.6984084 ) 8 S tau( 8) = ( -0.0000000 0.5773503 2.4158951 ) 9 S tau( 9) = ( -0.0000000 0.5773503 6.3062255 ) 10 S tau( 10) = ( -0.0000000 0.5773503 10.1965558 ) 11 S tau( 11) = ( 0.5000000 0.2886751 0.4707300 ) 12 S tau( 12) = ( 0.5000000 0.2886751 4.3610603 ) 13 S tau( 13) = ( 0.5000000 0.2886751 8.2513906 ) 14 S tau( 14) = ( 0.5000000 0.2886751 12.1417210 ) 15 S tau( 15) = ( -0.0000000 0.5773503 3.4196004 ) 16 S tau( 16) = ( -0.0000000 0.5773503 7.3099307 ) 17 S tau( 17) = ( -0.0000000 0.5773503 11.2002610 ) 18 S tau( 18) = ( 0.5000000 0.2886751 1.4744352 ) 19 S tau( 19) = ( 0.5000000 0.2886751 5.3647655 ) 20 S tau( 20) = ( 0.5000000 0.2886751 9.2550959 ) 21 S tau( 21) = ( 0.5000000 0.2886751 13.1454262 ) number of k points= 10 gaussian smearing, width (Ry)= 0.0050 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.1443376 0.0000000), wk = 0.1875000 k( 3) = ( 0.0000000 0.2886751 0.0000000), wk = 0.1875000 k( 4) = ( 0.0000000 0.4330127 0.0000000), wk = 0.1875000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0937500 k( 6) = ( 0.1250000 0.2165064 0.0000000), wk = 0.1875000 k( 7) = ( 0.1250000 0.3608439 0.0000000), wk = 0.3750000 k( 8) = ( 0.1250000 0.5051815 0.0000000), wk = 0.3750000 k( 9) = ( 0.2500000 0.4330127 0.0000000), wk = 0.1875000 k( 10) = ( 0.2500000 0.5773503 0.0000000), wk = 0.1875000 Dense grid: 330547 G-vectors FFT dimensions: ( 30, 30, 864) Smooth grid: 117283 G-vectors FFT dimensions: ( 24, 24, 600) Estimated max dynamical RAM per process > 29.36MB Estimated total allocated dynamical RAM > 939.58MB Initial potential from superposition of free atoms Check: negative starting charge= -0.007972 starting charge 181.99338, renormalised to 182.00000 negative rho (up, down): 7.972E-03 0.000E+00 Starting wfc are 126 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 77.9 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 9.2 negative rho (up, down): 7.982E-03 0.000E+00 total cpu time spent up to now is 99.0 secs total energy = -1271.13471397 Ry Harris-Foulkes estimate = -1271.14481654 Ry estimated scf accuracy < 0.76718761 Ry iteration # 2 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 4.22E-04, avg # of iterations = 1.0 negative rho (up, down): 9.169E-03 0.000E+00 total cpu time spent up to now is 110.3 secs total energy = -1270.67645378 Ry Harris-Foulkes estimate = -1271.13818560 Ry estimated scf accuracy < 0.75020433 Ry iteration # 3 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 4.12E-04, avg # of iterations = 4.0 negative rho (up, down): 9.535E-03 0.000E+00 total cpu time spent up to now is 138.9 secs total energy = -1271.36439526 Ry Harris-Foulkes estimate = -1271.20796385 Ry estimated scf accuracy < 1.03166205 Ry iteration # 4 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 4.12E-04, avg # of iterations = 1.0 negative rho (up, down): 9.139E-03 0.000E+00 total cpu time spent up to now is 150.2 secs total energy = -1271.21144015 Ry Harris-Foulkes estimate = -1271.38390515 Ry estimated scf accuracy < 1.37602981 Ry iteration # 5 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 4.12E-04, avg # of iterations = 1.0 negative rho (up, down): 9.136E-03 0.000E+00 total cpu time spent up to now is 161.5 secs total energy = -1271.12635518 Ry Harris-Foulkes estimate = -1271.22093691 Ry estimated scf accuracy < 1.04916409 Ry iteration # 6 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 4.12E-04, avg # of iterations = 1.0 negative rho (up, down): 9.685E-03 0.000E+00 total cpu time spent up to now is 172.8 secs total energy = -1270.87242276 Ry Harris-Foulkes estimate = -1271.13291964 Ry estimated scf accuracy < 0.81186062 Ry iteration # 7 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 4.12E-04, avg # of iterations = 1.0 negative rho (up, down): 9.699E-03 0.000E+00 total cpu time spent up to now is 184.1 secs total energy = -1270.92493787 Ry Harris-Foulkes estimate = -1270.92942777 Ry estimated scf accuracy < 0.18364390 Ry iteration # 8 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 3.9 negative rho (up, down): 9.701E-03 0.000E+00 total cpu time spent up to now is 205.8 secs total energy = -1270.97613216 Ry Harris-Foulkes estimate = -1270.97842891 Ry estimated scf accuracy < 0.06085217 Ry iteration # 9 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 3.34E-05, avg # of iterations = 5.8 negative rho (up, down): 9.692E-03 0.000E+00 total cpu time spent up to now is 232.0 secs total energy = -1270.98727124 Ry Harris-Foulkes estimate = -1270.98564691 Ry estimated scf accuracy < 0.05720957 Ry iteration # 10 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 3.14E-05, avg # of iterations = 1.0 negative rho (up, down): 9.676E-03 0.000E+00 total cpu time spent up to now is 243.3 secs total energy = -1270.98981976 Ry Harris-Foulkes estimate = -1270.98865848 Ry estimated scf accuracy < 0.05861149 Ry iteration # 11 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 3.14E-05, avg # of iterations = 1.0 negative rho (up, down): 9.570E-03 0.000E+00 total cpu time spent up to now is 254.6 secs total energy = -1270.95615912 Ry Harris-Foulkes estimate = -1270.99070383 Ry estimated scf accuracy < 0.05905022 Ry iteration # 12 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 3.14E-05, avg # of iterations = 4.1 negative rho (up, down): 9.633E-03 0.000E+00 total cpu time spent up to now is 282.6 secs total energy = -1270.99791959 Ry Harris-Foulkes estimate = -1270.99227744 Ry estimated scf accuracy < 0.10947216 Ry iteration # 13 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 3.14E-05, avg # of iterations = 1.0 negative rho (up, down): 9.559E-03 0.000E+00 total cpu time spent up to now is 293.9 secs total energy = -1271.00089713 Ry Harris-Foulkes estimate = -1270.99921280 Ry estimated scf accuracy < 0.13453087 Ry iteration # 14 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 3.14E-05, avg # of iterations = 1.0 negative rho (up, down): 9.436E-03 0.000E+00 total cpu time spent up to now is 305.2 secs total energy = -1271.00574317 Ry Harris-Foulkes estimate = -1271.00194180 Ry estimated scf accuracy < 0.15409859 Ry iteration # 15 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 3.14E-05, avg # of iterations = 1.0 negative rho (up, down): 9.550E-03 0.000E+00 total cpu time spent up to now is 316.5 secs total energy = -1271.00980243 Ry Harris-Foulkes estimate = -1271.00631655 Ry estimated scf accuracy < 0.16987015 Ry iteration # 16 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 3.14E-05, avg # of iterations = 1.0 negative rho (up, down): 9.162E-03 0.000E+00 total cpu time spent up to now is 327.8 secs total energy = -1271.02062300 Ry Harris-Foulkes estimate = -1271.01045623 Ry estimated scf accuracy < 0.16270576 Ry iteration # 17 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 3.14E-05, avg # of iterations = 3.1 negative rho (up, down): 9.348E-03 0.000E+00 total cpu time spent up to now is 345.5 secs total energy = -1270.90978311 Ry Harris-Foulkes estimate = -1271.03098127 Ry estimated scf accuracy < 0.20050585 Ry iteration # 18 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 3.14E-05, avg # of iterations = 5.8 negative rho (up, down): 9.347E-03 0.000E+00 total cpu time spent up to now is 381.3 secs total energy = -1270.97576372 Ry Harris-Foulkes estimate = -1271.01197137 Ry estimated scf accuracy < 0.10483402 Ry iteration # 19 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 3.14E-05, avg # of iterations = 1.0 negative rho (up, down): 9.328E-03 0.000E+00 total cpu time spent up to now is 392.6 secs total energy = -1270.98148106 Ry Harris-Foulkes estimate = -1270.97870531 Ry estimated scf accuracy < 0.05394631 Ry iteration # 20 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 2.96E-05, avg # of iterations = 1.0 negative rho (up, down): 9.362E-03 0.000E+00 total cpu time spent up to now is 403.9 secs total energy = -1270.97487531 Ry Harris-Foulkes estimate = -1270.98261565 Ry estimated scf accuracy < 0.05649941 Ry iteration # 21 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 2.96E-05, avg # of iterations = 1.0 negative rho (up, down): 9.412E-03 0.000E+00 total cpu time spent up to now is 415.2 secs total energy = -1270.95334765 Ry Harris-Foulkes estimate = -1270.97618179 Ry estimated scf accuracy < 0.04287214 Ry iteration # 22 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 2.36E-05, avg # of iterations = 3.1 negative rho (up, down): 9.351E-03 0.000E+00 total cpu time spent up to now is 435.9 secs total energy = -1270.97363605 Ry Harris-Foulkes estimate = -1270.96705045 Ry estimated scf accuracy < 0.00305460 Ry iteration # 23 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 1.68E-06, avg # of iterations = 22.2 negative rho (up, down): 9.325E-03 0.000E+00 total cpu time spent up to now is 537.2 secs total energy = -1270.97262571 Ry Harris-Foulkes estimate = -1270.99419086 Ry estimated scf accuracy < 0.07754119 Ry iteration # 24 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.68E-06, avg # of iterations = 13.6 negative rho (up, down): 9.286E-03 0.000E+00 total cpu time spent up to now is 626.2 secs total energy = -1270.95903654 Ry Harris-Foulkes estimate = -1270.97531376 Ry estimated scf accuracy < 0.02863665 Ry iteration # 25 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.68E-06, avg # of iterations = 8.5 negative rho (up, down): 9.285E-03 0.000E+00 total cpu time spent up to now is 666.2 secs total energy = -1270.96407402 Ry Harris-Foulkes estimate = -1270.96465369 Ry estimated scf accuracy < 0.00162879 Ry iteration # 26 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.95E-07, avg # of iterations = 8.2 negative rho (up, down): 9.244E-03 0.000E+00 total cpu time spent up to now is 708.1 secs total energy = -1270.96203288 Ry Harris-Foulkes estimate = -1270.96470650 Ry estimated scf accuracy < 0.00252484 Ry iteration # 27 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 8.95E-07, avg # of iterations = 5.0 negative rho (up, down): 9.241E-03 0.000E+00 total cpu time spent up to now is 740.6 secs total energy = -1270.96338643 Ry Harris-Foulkes estimate = -1270.96302775 Ry estimated scf accuracy < 0.00167450 Ry iteration # 28 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 8.95E-07, avg # of iterations = 2.9 negative rho (up, down): 9.298E-03 0.000E+00 total cpu time spent up to now is 754.8 secs total energy = -1270.96108566 Ry Harris-Foulkes estimate = -1270.96352101 Ry estimated scf accuracy < 0.00296225 Ry iteration # 29 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 8.95E-07, avg # of iterations = 1.0 negative rho (up, down): 9.391E-03 0.000E+00 total cpu time spent up to now is 766.1 secs total energy = -1270.95958598 Ry Harris-Foulkes estimate = -1270.96121673 Ry estimated scf accuracy < 0.00112646 Ry iteration # 30 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 6.19E-07, avg # of iterations = 6.1 negative rho (up, down): 9.354E-03 0.000E+00 total cpu time spent up to now is 807.2 secs total energy = -1270.96111838 Ry Harris-Foulkes estimate = -1270.96239493 Ry estimated scf accuracy < 0.00878230 Ry iteration # 31 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 6.19E-07, avg # of iterations = 3.2 negative rho (up, down): 9.342E-03 0.000E+00 total cpu time spent up to now is 824.7 secs total energy = -1270.96110715 Ry Harris-Foulkes estimate = -1270.96131402 Ry estimated scf accuracy < 0.00429674 Ry iteration # 32 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 6.19E-07, avg # of iterations = 4.0 negative rho (up, down): 9.306E-03 0.000E+00 total cpu time spent up to now is 845.0 secs total energy = -1270.96103671 Ry Harris-Foulkes estimate = -1270.96135609 Ry estimated scf accuracy < 0.00155364 Ry iteration # 33 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 6.19E-07, avg # of iterations = 4.6 negative rho (up, down): 9.290E-03 0.000E+00 total cpu time spent up to now is 874.6 secs total energy = -1270.96128038 Ry Harris-Foulkes estimate = -1270.96155049 Ry estimated scf accuracy < 0.00030079 Ry iteration # 34 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 5.3 negative rho (up, down): 9.281E-03 0.000E+00 total cpu time spent up to now is 911.1 secs total energy = -1270.96090488 Ry Harris-Foulkes estimate = -1270.96151050 Ry estimated scf accuracy < 0.00077549 Ry iteration # 35 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 1.0 negative rho (up, down): 9.287E-03 0.000E+00 total cpu time spent up to now is 922.4 secs total energy = -1270.95836424 Ry Harris-Foulkes estimate = -1270.96091090 Ry estimated scf accuracy < 0.00065883 Ry iteration # 36 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 4.2 negative rho (up, down): 9.296E-03 0.000E+00 total cpu time spent up to now is 949.3 secs total energy = -1270.95843560 Ry Harris-Foulkes estimate = -1270.95852209 Ry estimated scf accuracy < 0.00013835 Ry iteration # 37 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 7.60E-08, avg # of iterations = 3.9 negative rho (up, down): 9.285E-03 0.000E+00 total cpu time spent up to now is 974.1 secs total energy = -1270.95748620 Ry Harris-Foulkes estimate = -1270.95847995 Ry estimated scf accuracy < 0.00012178 Ry iteration # 38 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 6.69E-08, avg # of iterations = 4.6 negative rho (up, down): 9.275E-03 0.000E+00 total cpu time spent up to now is 1004.5 secs total energy = -1270.95784514 Ry Harris-Foulkes estimate = -1270.95753546 Ry estimated scf accuracy < 0.00018119 Ry iteration # 39 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 6.69E-08, avg # of iterations = 1.0 negative rho (up, down): 9.283E-03 0.000E+00 total cpu time spent up to now is 1015.8 secs total energy = -1270.95636317 Ry Harris-Foulkes estimate = -1270.95784798 Ry estimated scf accuracy < 0.00017014 Ry iteration # 40 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 6.69E-08, avg # of iterations = 4.0 negative rho (up, down): 9.273E-03 0.000E+00 total cpu time spent up to now is 1044.4 secs total energy = -1270.95641013 Ry Harris-Foulkes estimate = -1270.95646058 Ry estimated scf accuracy < 0.00111970 Ry iteration # 41 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 6.69E-08, avg # of iterations = 1.0 negative rho (up, down): 9.267E-03 0.000E+00 total cpu time spent up to now is 1055.7 secs total energy = -1270.95657105 Ry Harris-Foulkes estimate = -1270.95641175 Ry estimated scf accuracy < 0.00108977 Ry iteration # 42 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 6.69E-08, avg # of iterations = 1.0 negative rho (up, down): 9.250E-03 0.000E+00 total cpu time spent up to now is 1067.0 secs total energy = -1270.95649367 Ry Harris-Foulkes estimate = -1270.95657458 Ry estimated scf accuracy < 0.00089422 Ry iteration # 43 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 6.69E-08, avg # of iterations = 3.9 negative rho (up, down): 9.247E-03 0.000E+00 total cpu time spent up to now is 1091.4 secs total energy = -1270.95632687 Ry Harris-Foulkes estimate = -1270.95655600 Ry estimated scf accuracy < 0.00020776 Ry iteration # 44 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 6.69E-08, avg # of iterations = 4.0 negative rho (up, down): 9.261E-03 0.000E+00 total cpu time spent up to now is 1114.2 secs total energy = -1270.95594942 Ry Harris-Foulkes estimate = -1270.95636095 Ry estimated scf accuracy < 0.00006167 Ry iteration # 45 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 3.39E-08, avg # of iterations = 4.6 negative rho (up, down): 9.268E-03 0.000E+00 total cpu time spent up to now is 1135.6 secs total energy = -1270.95460762 Ry Harris-Foulkes estimate = -1270.95596527 Ry estimated scf accuracy < 0.00002853 Ry iteration # 46 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 4.0 negative rho (up, down): 9.258E-03 0.000E+00 total cpu time spent up to now is 1156.5 secs total energy = -1270.95468939 Ry Harris-Foulkes estimate = -1270.95461531 Ry estimated scf accuracy < 0.00002705 Ry iteration # 47 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 1.0 negative rho (up, down): 9.253E-03 0.000E+00 total cpu time spent up to now is 1167.8 secs total energy = -1270.95449304 Ry Harris-Foulkes estimate = -1270.95469002 Ry estimated scf accuracy < 0.00002528 Ry iteration # 48 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 1.39E-08, avg # of iterations = 1.0 negative rho (up, down): 9.241E-03 0.000E+00 total cpu time spent up to now is 1179.1 secs total energy = -1270.95477829 Ry Harris-Foulkes estimate = -1270.95449350 Ry estimated scf accuracy < 0.00002590 Ry iteration # 49 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 1.39E-08, avg # of iterations = 1.0 negative rho (up, down): 9.232E-03 0.000E+00 total cpu time spent up to now is 1190.5 secs total energy = -1270.95466430 Ry Harris-Foulkes estimate = -1270.95477909 Ry estimated scf accuracy < 0.00001879 Ry iteration # 50 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 3.6 negative rho (up, down): 9.228E-03 0.000E+00 total cpu time spent up to now is 1210.6 secs total energy = -1270.95461457 Ry Harris-Foulkes estimate = -1270.95466892 Ry estimated scf accuracy < 0.00004091 Ry iteration # 51 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 1.0 negative rho (up, down): 9.221E-03 0.000E+00 total cpu time spent up to now is 1221.9 secs total energy = -1270.95432836 Ry Harris-Foulkes estimate = -1270.95461496 Ry estimated scf accuracy < 0.00004742 Ry iteration # 52 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 7.6 negative rho (up, down): 9.208E-03 0.000E+00 total cpu time spent up to now is 1267.5 secs total energy = -1270.95475741 Ry Harris-Foulkes estimate = -1270.95437307 Ry estimated scf accuracy < 0.00046290 Ry iteration # 53 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 4.0 negative rho (up, down): 9.196E-03 0.000E+00 total cpu time spent up to now is 1294.0 secs total energy = -1270.95508228 Ry Harris-Foulkes estimate = -1270.95476820 Ry estimated scf accuracy < 0.00021351 Ry iteration # 54 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 6.6 negative rho (up, down): 9.192E-03 0.000E+00 total cpu time spent up to now is 1348.8 secs total energy = -1270.95487864 Ry Harris-Foulkes estimate = -1270.95511859 Ry estimated scf accuracy < 0.00001918 Ry iteration # 55 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 5.6 negative rho (up, down): 9.190E-03 0.000E+00 total cpu time spent up to now is 1391.2 secs total energy = -1270.95466777 Ry Harris-Foulkes estimate = -1270.95492662 Ry estimated scf accuracy < 0.00029126 Ry iteration # 56 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 1.0 negative rho (up, down): 9.174E-03 0.000E+00 total cpu time spent up to now is 1402.5 secs total energy = -1270.95493699 Ry Harris-Foulkes estimate = -1270.95466874 Ry estimated scf accuracy < 0.00025758 Ry iteration # 57 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 5.1 negative rho (up, down): 9.175E-03 0.000E+00 total cpu time spent up to now is 1439.3 secs total energy = -1270.95448700 Ry Harris-Foulkes estimate = -1270.95495674 Ry estimated scf accuracy < 0.00006613 Ry iteration # 58 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 3.8 negative rho (up, down): 9.164E-03 0.000E+00 total cpu time spent up to now is 1456.7 secs total energy = -1270.95489717 Ry Harris-Foulkes estimate = -1270.95448977 Ry estimated scf accuracy < 0.00003636 Ry iteration # 59 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 3.5 negative rho (up, down): 9.165E-03 0.000E+00 total cpu time spent up to now is 1472.0 secs total energy = -1270.95475077 Ry Harris-Foulkes estimate = -1270.95489895 Ry estimated scf accuracy < 0.00002701 Ry iteration # 60 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 1.0 negative rho (up, down): 9.148E-03 0.000E+00 total cpu time spent up to now is 1483.4 secs total energy = -1270.95512247 Ry Harris-Foulkes estimate = -1270.95475180 Ry estimated scf accuracy < 0.00004135 Ry iteration # 61 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 3.0 negative rho (up, down): 9.142E-03 0.000E+00 total cpu time spent up to now is 1501.5 secs total energy = -1270.95512747 Ry Harris-Foulkes estimate = -1270.95512640 Ry estimated scf accuracy < 0.00001771 Ry iteration # 62 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 9.73E-09, avg # of iterations = 1.0 negative rho (up, down): 9.141E-03 0.000E+00 total cpu time spent up to now is 1512.8 secs total energy = -1270.95488764 Ry Harris-Foulkes estimate = -1270.95512792 Ry estimated scf accuracy < 0.00001639 Ry iteration # 63 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 9.00E-09, avg # of iterations = 5.2 negative rho (up, down): 9.137E-03 0.000E+00 total cpu time spent up to now is 1555.1 secs total energy = -1270.95449770 Ry Harris-Foulkes estimate = -1270.95490660 Ry estimated scf accuracy < 0.00008985 Ry iteration # 64 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 9.00E-09, avg # of iterations = 5.0 negative rho (up, down): 9.137E-03 0.000E+00 total cpu time spent up to now is 1595.5 secs total energy = -1270.95399497 Ry Harris-Foulkes estimate = -1270.95453110 Ry estimated scf accuracy < 0.00002708 Ry iteration # 65 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 9.00E-09, avg # of iterations = 3.0 negative rho (up, down): 9.139E-03 0.000E+00 total cpu time spent up to now is 1611.0 secs total energy = -1270.95331055 Ry Harris-Foulkes estimate = -1270.95399698 Ry estimated scf accuracy < 0.00000813 Ry iteration # 66 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 4.47E-09, avg # of iterations = 5.3 negative rho (up, down): 9.132E-03 0.000E+00 total cpu time spent up to now is 1653.4 secs total energy = -1270.95332657 Ry Harris-Foulkes estimate = -1270.95331938 Ry estimated scf accuracy < 0.00002236 Ry iteration # 67 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 4.47E-09, avg # of iterations = 4.0 negative rho (up, down): 9.128E-03 0.000E+00 total cpu time spent up to now is 1679.3 secs total energy = -1270.95330353 Ry Harris-Foulkes estimate = -1270.95333028 Ry estimated scf accuracy < 0.00000109 Ry iteration # 68 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 6.00E-10, avg # of iterations = 5.5 negative rho (up, down): 9.123E-03 0.000E+00 total cpu time spent up to now is 1720.3 secs total energy = -1270.95329466 Ry Harris-Foulkes estimate = -1270.95330404 Ry estimated scf accuracy < 0.00000134 Ry iteration # 69 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 6.00E-10, avg # of iterations = 1.0 negative rho (up, down): 9.117E-03 0.000E+00 total cpu time spent up to now is 1731.6 secs total energy = -1270.95332023 Ry Harris-Foulkes estimate = -1270.95329469 Ry estimated scf accuracy < 0.00000106 Ry iteration # 70 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 5.85E-10, avg # of iterations = 8.4 negative rho (up, down): 9.113E-03 0.000E+00 total cpu time spent up to now is 1776.4 secs total energy = -1270.95323082 Ry Harris-Foulkes estimate = -1270.95332619 Ry estimated scf accuracy < 0.00003060 Ry iteration # 71 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 5.85E-10, avg # of iterations = 8.5 negative rho (up, down): 9.110E-03 0.000E+00 total cpu time spent up to now is 1823.8 secs total energy = -1270.95320426 Ry Harris-Foulkes estimate = -1270.95323737 Ry estimated scf accuracy < 0.00000089 Ry iteration # 72 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 4.91E-10, avg # of iterations = 5.2 negative rho (up, down): 9.105E-03 0.000E+00 total cpu time spent up to now is 1865.3 secs total energy = -1270.95321421 Ry Harris-Foulkes estimate = -1270.95320595 Ry estimated scf accuracy < 0.00000575 Ry iteration # 73 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 4.91E-10, avg # of iterations = 1.0 negative rho (up, down): 9.101E-03 0.000E+00 total cpu time spent up to now is 1876.6 secs total energy = -1270.95321465 Ry Harris-Foulkes estimate = -1270.95321423 Ry estimated scf accuracy < 0.00000670 Ry iteration # 74 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 4.91E-10, avg # of iterations = 1.0 negative rho (up, down): 9.098E-03 0.000E+00 total cpu time spent up to now is 1888.0 secs total energy = -1270.95318474 Ry Harris-Foulkes estimate = -1270.95321466 Ry estimated scf accuracy < 0.00000644 Ry iteration # 75 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 4.91E-10, avg # of iterations = 3.0 negative rho (up, down): 9.094E-03 0.000E+00 total cpu time spent up to now is 1909.8 secs total energy = -1270.95317185 Ry Harris-Foulkes estimate = -1270.95318512 Ry estimated scf accuracy < 0.00000138 Ry iteration # 76 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 4.91E-10, avg # of iterations = 1.0 negative rho (up, down): 9.091E-03 0.000E+00 total cpu time spent up to now is 1921.1 secs total energy = -1270.95316080 Ry Harris-Foulkes estimate = -1270.95317186 Ry estimated scf accuracy < 0.00000116 Ry iteration # 77 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 4.91E-10, avg # of iterations = 1.0 negative rho (up, down): 9.086E-03 0.000E+00 total cpu time spent up to now is 1932.5 secs total energy = -1270.95315553 Ry Harris-Foulkes estimate = -1270.95316082 Ry estimated scf accuracy < 0.00000075 Ry iteration # 78 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 4.11E-10, avg # of iterations = 5.8 negative rho (up, down): 9.084E-03 0.000E+00 total cpu time spent up to now is 1973.6 secs total energy = -1270.95311214 Ry Harris-Foulkes estimate = -1270.95315757 Ry estimated scf accuracy < 0.00000691 Ry iteration # 79 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 4.11E-10, avg # of iterations = 5.3 negative rho (up, down): 9.080E-03 0.000E+00 total cpu time spent up to now is 2014.5 secs total energy = -1270.95309116 Ry Harris-Foulkes estimate = -1270.95311393 Ry estimated scf accuracy < 0.00000060 Ry iteration # 80 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 3.27E-10, avg # of iterations = 3.6 negative rho (up, down): 9.077E-03 0.000E+00 total cpu time spent up to now is 2038.8 secs total energy = -1270.95307107 Ry Harris-Foulkes estimate = -1270.95309147 Ry estimated scf accuracy < 0.00000061 Ry iteration # 81 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 3.27E-10, avg # of iterations = 4.2 negative rho (up, down): 9.074E-03 0.000E+00 total cpu time spent up to now is 2065.1 secs total energy = -1270.95307663 Ry Harris-Foulkes estimate = -1270.95307130 Ry estimated scf accuracy < 0.00000255 Ry iteration # 82 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 3.27E-10, avg # of iterations = 1.0 negative rho (up, down): 9.071E-03 0.000E+00 total cpu time spent up to now is 2076.5 secs total energy = -1270.95306979 Ry Harris-Foulkes estimate = -1270.95307665 Ry estimated scf accuracy < 0.00000250 Ry iteration # 83 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 3.27E-10, avg # of iterations = 1.0 negative rho (up, down): 9.069E-03 0.000E+00 total cpu time spent up to now is 2087.9 secs total energy = -1270.95303101 Ry Harris-Foulkes estimate = -1270.95306980 Ry estimated scf accuracy < 0.00000231 Ry iteration # 84 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 3.27E-10, avg # of iterations = 3.0 negative rho (up, down): 9.067E-03 0.000E+00 total cpu time spent up to now is 2104.7 secs total energy = -1270.95303179 Ry Harris-Foulkes estimate = -1270.95303110 Ry estimated scf accuracy < 0.00000090 Ry iteration # 85 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 3.27E-10, avg # of iterations = 3.4 negative rho (up, down): 9.064E-03 0.000E+00 total cpu time spent up to now is 2120.1 secs total energy = -1270.95303177 Ry Harris-Foulkes estimate = -1270.95303184 Ry estimated scf accuracy < 0.00000038 Ry iteration # 86 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 2.09E-10, avg # of iterations = 4.2 negative rho (up, down): 9.061E-03 0.000E+00 total cpu time spent up to now is 2146.9 secs total energy = -1270.95302123 Ry Harris-Foulkes estimate = -1270.95303199 Ry estimated scf accuracy < 0.00000025 Ry iteration # 87 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 5.7 negative rho (up, down): 9.059E-03 0.000E+00 total cpu time spent up to now is 2191.4 secs total energy = -1270.95300216 Ry Harris-Foulkes estimate = -1270.95302170 Ry estimated scf accuracy < 0.00000181 Ry iteration # 88 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 1.0 negative rho (up, down): 9.057E-03 0.000E+00 total cpu time spent up to now is 2202.7 secs total energy = -1270.95299554 Ry Harris-Foulkes estimate = -1270.95300216 Ry estimated scf accuracy < 0.00000159 Ry iteration # 89 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 1.0 negative rho (up, down): 9.055E-03 0.000E+00 total cpu time spent up to now is 2214.1 secs total energy = -1270.95294612 Ry Harris-Foulkes estimate = -1270.95299554 Ry estimated scf accuracy < 0.00000148 Ry iteration # 90 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 3.3 negative rho (up, down): 9.053E-03 0.000E+00 total cpu time spent up to now is 2235.7 secs total energy = -1270.95292574 Ry Harris-Foulkes estimate = -1270.95294620 Ry estimated scf accuracy < 0.00000043 Ry iteration # 91 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 1.0 negative rho (up, down): 9.051E-03 0.000E+00 total cpu time spent up to now is 2247.1 secs total energy = -1270.95291284 Ry Harris-Foulkes estimate = -1270.95292574 Ry estimated scf accuracy < 0.00000053 Ry iteration # 92 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 1.0 negative rho (up, down): 9.049E-03 0.000E+00 total cpu time spent up to now is 2258.5 secs total energy = -1270.95288281 Ry Harris-Foulkes estimate = -1270.95291284 Ry estimated scf accuracy < 0.00000058 Ry iteration # 93 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 1.0 negative rho (up, down): 9.048E-03 0.000E+00 total cpu time spent up to now is 2269.8 secs total energy = -1270.95287550 Ry Harris-Foulkes estimate = -1270.95288281 Ry estimated scf accuracy < 0.00000056 Ry iteration # 94 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 1.0 negative rho (up, down): 9.046E-03 0.000E+00 total cpu time spent up to now is 2281.2 secs total energy = -1270.95286964 Ry Harris-Foulkes estimate = -1270.95287551 Ry estimated scf accuracy < 0.00000076 Ry iteration # 95 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 4.1 negative rho (up, down): 9.045E-03 0.000E+00 total cpu time spent up to now is 2310.2 secs total energy = -1270.95286273 Ry Harris-Foulkes estimate = -1270.95286986 Ry estimated scf accuracy < 0.00000018 Ry iteration # 96 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 9.71E-11, avg # of iterations = 1.0 negative rho (up, down): 9.043E-03 0.000E+00 total cpu time spent up to now is 2321.5 secs total energy = -1270.95285061 Ry Harris-Foulkes estimate = -1270.95286273 Ry estimated scf accuracy < 0.00000017 Ry iteration # 97 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 9.44E-11, avg # of iterations = 1.0 negative rho (up, down): 9.042E-03 0.000E+00 total cpu time spent up to now is 2332.9 secs total energy = -1270.95283377 Ry Harris-Foulkes estimate = -1270.95285061 Ry estimated scf accuracy < 0.00000012 Ry iteration # 98 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 6.70E-11, avg # of iterations = 1.2 negative rho (up, down): 9.041E-03 0.000E+00 total cpu time spent up to now is 2344.5 secs total energy = -1270.95280916 Ry Harris-Foulkes estimate = -1270.95283377 Ry estimated scf accuracy < 0.00000007 Ry iteration # 99 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 3.60E-11, avg # of iterations = 5.6 negative rho (up, down): 9.040E-03 0.000E+00 total cpu time spent up to now is 2383.8 secs total energy = -1270.95280274 Ry Harris-Foulkes estimate = -1270.95280935 Ry estimated scf accuracy < 0.00000063 Ry iteration #100 ecut= 30.00 Ry beta=0.01 Davidson diagonalization with overlap ethr = 3.60E-11, avg # of iterations = 1.0 negative rho (up, down): 9.039E-03 0.000E+00 total cpu time spent up to now is 2395.1 secs total energy = -1270.95276330 Ry Harris-Foulkes estimate = -1270.95280274 Ry estimated scf accuracy < 0.00000052 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file 7LMoS2.save init_run : 6.91s CPU 7.04s WALL ( 1 calls) electrons : 2377.55s CPU 2387.43s WALL ( 1 calls) Called by init_run: wfcinit : 4.56s CPU 4.63s WALL ( 1 calls) potinit : 0.65s CPU 0.66s WALL ( 1 calls) Called by electrons: c_bands : 2205.65s CPU 2214.15s WALL ( 101 calls) sum_band : 143.18s CPU 144.15s WALL ( 101 calls) v_of_rho : 4.32s CPU 4.35s WALL ( 101 calls) newd : 22.81s CPU 22.88s WALL ( 101 calls) mix_rho : 1.19s CPU 1.20s WALL ( 101 calls) Called by c_bands: init_us_2 : 3.98s CPU 4.01s WALL ( 2030 calls) cegterg : 2173.55s CPU 2181.89s WALL ( 1012 calls) Called by sum_band: sum_band:bec : 2.17s CPU 2.17s WALL ( 1010 calls) addusdens : 16.46s CPU 16.52s WALL ( 101 calls) Called by *egterg: h_psi : 541.55s CPU 545.16s WALL ( 4484 calls) s_psi : 91.41s CPU 91.62s WALL ( 4484 calls) g_psi : 0.74s CPU 0.74s WALL ( 3462 calls) cdiaghg : 935.29s CPU 938.07s WALL ( 4464 calls) Called by h_psi: h_psi:pot : 540.31s CPU 543.91s WALL ( 4484 calls) h_psi:calbec : 228.80s CPU 229.49s WALL ( 4484 calls) vloc_psi : 218.68s CPU 221.41s WALL ( 4484 calls) add_vuspsi : 92.78s CPU 92.96s WALL ( 4484 calls) General routines calbec : 309.84s CPU 310.75s WALL ( 5494 calls) fft : 4.15s CPU 4.18s WALL ( 1618 calls) ffts : 0.27s CPU 0.27s WALL ( 202 calls) fftw : 238.65s CPU 241.72s WALL ( 722824 calls) interpolate : 0.70s CPU 0.71s WALL ( 202 calls) davcio : 0.00s CPU 0.40s WALL ( 28 calls) Parallel routines fft_scatter : 144.02s CPU 146.99s WALL ( 724644 calls) PWSCF : 39m45.86s CPU 39m56.74s WALL This run was terminated on: 21:46:55 19Oct2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL STOP 2 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL STOP 2 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL STOP 2 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL STOP 2 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL STOP 2 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL STOP 2 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL STOP 2 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL STOP 2 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL STOP 2 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL STOP 2 ------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code.. Per user-direction, the job has been aborted. ------------------------------------------------------- -------------------------------------------------------------------------- mpirun detected that one or more processes exited with non-zero status, thus causing the job to be terminated. The first process to do so was: Process name: [[30302,1],26] Exit code: 2 --------------------------------------------------------------------------