<div dir="ltr">thanks mr. Rizwan first result still not converged but second result is run converged. is that problem? and value of HOMO-LUMO gap is negative. my lecture say if the value is negative can not be accurate. how can i make this value be positive? by the way, is there something wrong of my out??? DBCSR| Multiplication stack size 1000 DBCSR| Multiplication size stacks 0 DBCSR| Use subcommunicators T DBCSR| Use MPI combined types F DBCSR| Use MPI memory allocation T DBCSR| Use Communication thread T DBCSR| Communication thread load 100 **** **** ****** ** PROGRAM STARTED AT 2016-03-08 15:03:20.514 ***** ** *** *** ** PROGRAM STARTED ON kimiafmipaunesa ** **** ****** PROGRAM STARTED BY kimiaunesa ***** ** ** ** ** PROGRAM PROCESS ID 5548 **** ** ******* ** PROGRAM STARTED IN /home/kimiaunesa/Downloads CP2K| version string: CP2K version 2.4.0 CP2K| source code revision number: 12993 CP2K| is freely available from http://www.cp2k.org/ CP2K| Program compiled at Sun Dec 22 03:52:45 UTC 2013 CP2K| Program compiled on komainu CP2K| Program compiled for Linux-x86_64-gfortran CP2K| Input file name withOTmethod.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name ./BASIS_MOLOPT GLOBAL| Geminal file name BASIS_GEMINAL GLOBAL| Potential file name ./POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name SiNT77Dd GLOBAL| Preferred FFT library FFTW3 GLOBAL| Run type ENERGY_FORCE GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 2037340 2037340 2037340 2037340 MEMORY| MemFree 350984 350984 350984 350984 MEMORY| Buffers 19056 19056 19056 19056 MEMORY| Cached 328184 328184 328184 328184 MEMORY| Slab 55256 55256 55256 55256 MEMORY| SReclaimable 30248 30248 30248 30248 MEMORY| MemLikelyFree 728472 728472 728472 728472 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K Developers Group (2000 - 2013) ** ** ** ******************************************************************************* SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 100 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-05 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 1.00E-05 max_scf 100 DIIS optimization DIIS buffer length 3 step_size 5.00E-01 Number of electrons: 56 Number of occupied orbitals: 28 Number of molecular orbitals: 28 Number of orbital functions: 308 Number of independent orbital functions: 308 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Allowing for rotations: F Optimizing orbital energies: F Minimizer : CG : conjugate gradient Preconditioner : FULL_KINETIC : cholesky inversion of T + eS Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.15000000 energy_gap : 0.00010000 eps_taylor : 0.10000E-15 max_taylor : 4 mixed_precision : F ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.15E+00 0.7 0.07404444 -41.5074835715 -4.15E+01 2 OT LS 0.14E+00 0.5 -44.6931805716 3 OT CG 0.14E+00 0.9 0.03749527 -44.6671323973 -3.16E+00 4 OT LS 0.23E+00 0.5 -45.8865777659 5 OT CG 0.23E+00 0.8 0.02684912 -46.1365749967 -1.47E+00 6 OT LS 0.19E+00 0.4 -46.7260580759 7 OT CG 0.19E+00 0.8 0.01861989 -46.7483298944 -6.12E-01 8 OT LS 0.22E+00 0.5 -47.0735511437 9 OT CG 0.22E+00 1.0 0.01337661 -47.0783241199 -3.30E-01 10 OT LS 0.23E+00 0.4 -47.2551889345 11 OT CG 0.23E+00 0.8 0.00990581 -47.2555084712 -1.77E-01 12 OT LS 0.28E+00 0.4 -47.3703740137 13 OT CG 0.28E+00 0.8 0.00817938 -47.3737541324 -1.18E-01 14 OT LS 0.29E+00 0.4 -47.4568180594 15 OT CG 0.29E+00 0.8 0.00708931 -47.4568676679 -8.31E-02 16 OT LS 0.26E+00 0.4 -47.5120651520 17 OT CG 0.26E+00 0.8 0.00588672 -47.5128662082 -5.60E-02 18 OT LS 0.25E+00 0.4 -47.5507774131 19 OT CG 0.25E+00 0.8 0.00498408 -47.5507900510 -3.79E-02 20 OT LS 0.27E+00 0.4 -47.5795999401 21 OT CG 0.27E+00 0.8 0.00428766 -47.5796845575 -2.89E-02 22 OT LS 0.30E+00 0.4 -47.6028426309 23 OT CG 0.30E+00 0.8 0.00363344 -47.6029981343 -2.33E-02 24 OT LS 0.29E+00 0.4 -47.6197299773 25 OT CG 0.29E+00 0.8 0.00325087 -47.6197301023 -1.67E-02 26 OT LS 0.27E+00 0.4 -47.6319015927 27 OT CG 0.27E+00 0.8 0.00286563 -47.6320066327 -1.23E-02 28 OT LS 0.31E+00 0.4 -47.6426685982 29 OT CG 0.31E+00 0.8 0.00267709 -47.6428136525 -1.08E-02 30 OT LS 0.28E+00 0.4 -47.6512454727 31 OT CG 0.28E+00 0.8 0.00237289 -47.6513441347 -8.53E-03 32 OT LS 0.28E+00 0.4 -47.6580867389 33 OT CG 0.28E+00 0.8 0.00213503 -47.6580869617 -6.74E-03 34 OT LS 0.35E+00 0.4 -47.6646250642 35 OT CG 0.35E+00 0.8 0.00208166 -47.6648870028 -6.80E-03 36 OT LS 0.34E+00 0.4 -47.6712677863 37 OT CG 0.34E+00 0.8 0.00208224 -47.6712694732 -6.38E-03 38 OT LS 0.28E+00 0.4 -47.6762271893 39 OT CG 0.28E+00 0.8 0.00199653 -47.6764944235 -5.22E-03 40 OT LS 0.29E+00 0.4 -47.6814843963 41 OT CG 0.29E+00 0.8 0.00186078 -47.6814913594 -5.00E-03 42 OT LS 0.32E+00 0.4 -47.6861790108 43 OT CG 0.32E+00 0.8 0.00168456 -47.6862068834 -4.72E-03 44 OT LS 0.33E+00 0.4 -47.6902333082 45 OT CG 0.33E+00 0.8 0.00158222 -47.6902403275 -4.03E-03 46 OT LS 0.27E+00 0.4 -47.6929474325 47 OT CG 0.27E+00 0.8 0.00141051 -47.6931145556 -2.87E-03 48 OT LS 0.29E+00 0.4 -47.6955569339 49 OT CG 0.29E+00 0.8 0.00123671 -47.6955686950 -2.45E-03 50 OT LS 0.30E+00 0.4 -47.6975606676 51 OT CG 0.30E+00 0.8 0.00115749 -47.6975667627 -2.00E-03 52 OT LS 0.30E+00 0.4 -47.6992823339 53 OT CG 0.30E+00 0.8 0.00104284 -47.6992829536 -1.72E-03 54 OT LS 0.31E+00 0.4 -47.7007435754 55 OT CG 0.31E+00 0.8 0.00095916 -47.7007469945 -1.46E-03 56 OT LS 0.30E+00 0.4 -47.7019500761 57 OT CG 0.30E+00 0.8 0.00090972 -47.7019510028 -1.20E-03 58 OT LS 0.29E+00 0.4 -47.7029687432 59 OT CG 0.29E+00 0.8 0.00084119 -47.7029725720 -1.02E-03 60 OT LS 0.31E+00 0.4 -47.7039141256 61 OT CG 0.31E+00 0.8 0.00079929 -47.7039199779 -9.47E-04 62 OT LS 0.31E+00 0.4 -47.7047812248 63 OT CG 0.31E+00 0.8 0.00074819 -47.7047812628 -8.61E-04 64 OT LS 0.31E+00 0.4 -47.7055225190 65 OT CG 0.31E+00 0.8 0.00068894 -47.7055227463 -7.41E-04 66 OT LS 0.29E+00 0.4 -47.7061257060 67 OT CG 0.29E+00 0.8 0.00063286 -47.7061267858 -6.04E-04 68 OT LS 0.28E+00 0.4 -47.7066165506 69 OT CG 0.28E+00 0.8 0.00057619 -47.7066172432 -4.90E-04 70 OT LS 0.29E+00 0.4 -47.7070280441 71 OT CG 0.29E+00 0.8 0.00050490 -47.7070280780 -4.11E-04 72 OT LS 0.32E+00 0.4 -47.7073718124 73 OT CG 0.32E+00 0.8 0.00045896 -47.7073746228 -3.47E-04 74 OT LS 0.29E+00 0.4 -47.7076348050 75 OT CG 0.29E+00 0.8 0.00042595 -47.7076370091 -2.62E-04 76 OT LS 0.29E+00 0.4 -47.7078604494 77 OT CG 0.29E+00 0.8 0.00038158 -47.7078604786 -2.23E-04 78 OT LS 0.31E+00 0.4 -47.7080513075 79 OT CG 0.31E+00 0.8 0.00035095 -47.7080520818 -1.92E-04 80 OT LS 0.29E+00 0.4 -47.7082065189 81 OT CG 0.29E+00 0.8 0.00031260 -47.7082068589 -1.55E-04 82 OT LS 0.29E+00 0.4 -47.7083300205 83 OT CG 0.29E+00 0.8 0.00028611 -47.7083300213 -1.23E-04 84 OT LS 0.28E+00 0.4 -47.7084290860 85 OT CG 0.28E+00 0.8 0.00024937 -47.7084292432 -9.92E-05 86 OT LS 0.30E+00 0.4 -47.7085099626 87 OT CG 0.30E+00 0.8 0.00022497 -47.7085103691 -8.11E-05 88 OT LS 0.29E+00 0.4 -47.7085743360 89 OT CG 0.29E+00 0.8 0.00020233 -47.7085743984 -6.40E-05 90 OT LS 0.28E+00 0.4 -47.7086245267 91 OT CG 0.28E+00 0.8 0.00018547 -47.7086245785 -5.02E-05 92 OT LS 0.30E+00 0.4 -47.7086684309 93 OT CG 0.30E+00 0.8 0.00016763 -47.7086685012 -4.39E-05 94 OT LS 0.30E+00 0.4 -47.7087052414 95 OT CG 0.30E+00 0.8 0.00015375 -47.7087052626 -3.68E-05 96 OT LS 0.29E+00 0.4 -47.7087351131 97 OT CG 0.29E+00 0.8 0.00013654 -47.7087351495 -2.99E-05 98 OT LS 0.30E+00 0.4 -47.7087589601 99 OT CG 0.30E+00 0.8 0.00012513 -47.7087589626 -2.38E-05 100 OT LS 0.29E+00 0.4 -47.7087782371 *** SCF run NOT converged *** Electronic density on regular grids: -55.9999959549 0.0000040451 Core density on regular grids: 55.9992335002 -0.0007664998 Total charge density on r-space grids: -0.0007624547 Total charge density g-space grids: -0.0007624547 Overlap energy of the core charge distribution: 0.10191923351839 Self energy of the core charge distribution: -143.61189399397432 Core Hamiltonian energy: 40.86423685761076 Hartree energy: 72.95311806125856 Exchange-correlation energy: -18.01615839547864 Total energy: -47.70877823706523 outer SCF iter = 1 RMS gradient = 0.13E-03 energy = -47.7087782371 ----------------------------------- OT --------------------------------------- Allowing for rotations: F Optimizing orbital energies: F Minimizer : CG : conjugate gradient Preconditioner : FULL_KINETIC : cholesky inversion of T + eS Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.15000000 energy_gap : 0.00010000 eps_taylor : 0.10000E-15 max_taylor : 4 mixed_precision : F ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT CG 0.15E+00 1.2 0.00021854 -47.7087782626 -1.93E-05 2 OT LS 0.29E+00 0.4 -47.7088239378 3 OT CG 0.29E+00 0.8 0.00022628 -47.7088375138 -5.93E-05 4 OT LS 0.20E+00 0.4 -47.7088730333 5 OT CG 0.20E+00 0.8 0.00016434 -47.7088816073 -4.41E-05 6 OT LS 0.29E+00 0.4 -47.7089118992 7 OT CG 0.29E+00 0.8 0.00012750 -47.7089149543 -3.33E-05 8 OT LS 0.24E+00 0.4 -47.7089314427 9 OT CG 0.24E+00 0.8 0.00009299 -47.7089319859 -1.70E-05 10 OT LS 0.30E+00 0.4 -47.7089427423 11 OT CG 0.30E+00 0.8 0.00008330 -47.7089431341 -1.11E-05 12 OT LS 0.29E+00 0.4 -47.7089517887 13 OT CG 0.29E+00 0.8 0.00007053 -47.7089517979 -8.66E-06 14 OT LS 0.29E+00 0.4 -47.7089579402 15 OT CG 0.29E+00 0.8 0.00006081 -47.7089579410 -6.14E-06 16 OT LS 0.29E+00 0.4 -47.7089624926 17 OT CG 0.29E+00 0.8 0.00005061 -47.7089624926 -4.55E-06 18 OT LS 0.31E+00 0.4 -47.7089659226 19 OT CG 0.31E+00 0.8 0.00004707 -47.7089659494 -3.46E-06 20 OT LS 0.30E+00 0.4 -47.7089687868 21 OT CG 0.30E+00 0.8 0.00004107 -47.7089687942 -2.84E-06 22 OT LS 0.29E+00 0.4 -47.7089708861 23 OT CG 0.29E+00 0.8 0.00003484 -47.7089708885 -2.09E-06 24 OT LS 0.28E+00 0.4 -47.7089723509 25 OT CG 0.28E+00 0.8 0.00003111 -47.7089723521 -1.46E-06 26 OT LS 0.27E+00 0.4 -47.7089734727 27 OT CG 0.27E+00 0.8 0.00002511 -47.7089734745 -1.12E-06 28 OT LS 0.29E+00 0.4 -47.7089742656 29 OT CG 0.29E+00 0.8 0.00002095 -47.7089742709 -7.96E-07 30 OT LS 0.31E+00 0.4 -47.7089748549 31 OT CG 0.31E+00 0.8 0.00001852 -47.7089748566 -5.86E-07 32 OT LS 0.27E+00 0.4 -47.7089752558 33 OT CG 0.27E+00 0.8 0.00001563 -47.7089752624 -4.06E-07 34 OT LS 0.24E+00 0.4 -47.7089755106 35 OT CG 0.24E+00 0.8 0.00001270 -47.7089755157 -2.53E-07 36 OT LS 0.24E+00 0.4 -47.7089756805 37 OT CG 0.24E+00 0.9 0.00001035 -47.7089756806 -1.65E-07 38 OT LS 0.25E+00 0.5 -47.7089757949 39 OT CG 0.25E+00 0.8 0.00000800 -47.7089757952 -1.15E-07 *** SCF run converged in 39 steps *** Electronic density on regular grids: -55.9999959620 0.0000040380 Core density on regular grids: 55.9992335002 -0.0007664998 Total charge density on r-space grids: -0.0007624618 Total charge density g-space grids: -0.0007624618 Overlap energy of the core charge distribution: 0.10191923351839 Self energy of the core charge distribution: -143.61189399397432 Core Hamiltonian energy: 40.86857517501443 Hartree energy: 72.94910611157788 Exchange-correlation energy: -18.01668232129036 Total energy: -47.70897579515398 outer SCF iter = 2 RMS gradient = 0.80E-05 energy = -47.7089757952 outer SCF loop converged in 2 iterations or 139 steps Eigenvalues of the occupied subspace spin 1 --------------------------------------------- -0.65614265 -0.56850376 -0.51849735 -0.43706784 -0.43053420 -0.42591345 -0.41393475 -0.40665561 -0.37420023 -0.33572589 -0.28498438 -0.25588240 -0.24313310 -0.23375186 -0.21876717 -0.18604278 -0.17980789 -0.17561798 -0.16223906 -0.15601129 -0.15152653 -0.14240155 -0.12902764 -0.12822427 -0.12226921 -0.11458259 -0.10270273 -0.07859282 Fermi Energy [eV] : -2.138619 Lowest Eigenvalues of the unoccupied subspace spin 1 ----------------------------------------------------- Reached convergence in 73 iterations -0.08473799 HOMO - LUMO gap [eV] : -0.167219 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -47.708975869398131 ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s] MP_Group 4 0.000 MP_Bcast 141 0.001 5. 0.65 MP_Allreduce 457 0.001 17. 7.60 MP_Sync 23332 0.004 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2.4.0, the CP2K developers group (2013). CP2K is freely available from http://www.cp2k.org/ . VandeVondele, J; Hutter, J. JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. http://dx.doi.org/10.1063/1.2770708 Krack, M. THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals. http://dx.doi.org/10.1007/s00214-005-0655-y VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. http://dx.doi.org/10.1016/j.cpc.2004.12.014 Frigo, M; Johnson, SG. PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). The design and implementation of FFTW3. http://dx.doi.org/10.1109/JPROC.2004.840301 VandeVondele, J; Hutter, J. JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003). An efficient orbital transformation method for electronic structure calculations. http://dx.doi.org/10.1063/1.1543154 Hartwigsen, C; Goedecker, S; Hutter, J. PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. http://dx.doi.org/10.1103/PhysRevB.58.3641 Lippert, G; Hutter, J; Parrinello, M. MOLECULAR PHYSICS, 92 (3), 477-487 (1997). A hybrid Gaussian and plane wave density functional scheme. http://dx.doi.org/10.1080/002689797170220 Goedecker, S; Teter, M; Hutter, J. PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). Separable dual-space Gaussian pseudopotentials. http://dx.doi.org/10.1103/PhysRevB.54.1703 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.006 0.006 89.614 89.614 qs_forces 1 2.0 0.020 0.020 89.185 89.185 qs_energies_scf 1 3.0 0.000 0.000 88.484 88.484 scf_env_do_scf 1 4.0 0.001 0.001 85.086 85.086 scf_env_do_scf_inner_loop 139 5.0 0.020 0.020 83.911 83.911 qs_ks_build_kohn_sham_matrix 140 7.0 0.076 0.076 42.705 42.705 qs_ks_update_qs_env 141 6.0 0.000 0.000 42.229 42.229 qs_rho_update_rho 140 6.0 0.001 0.001 40.651 40.651 calculate_rho_elec 140 7.0 16.199 16.199 40.650 40.650 fft_wrap_pw1pw2 1066 9.4 0.019 0.019 32.603 32.603 fft_wrap_pw1pw2_160 427 10.1 2.264 2.264 29.932 29.932 density_rs2pw 140 8.0 0.005 0.005 24.050 24.050 sum_up_and_integrate 71 8.0 0.556 0.556 20.439 20.439 fft3d_s 1067 11.4 20.116 20.116 20.137 20.137 integrate_v_rspace 71 9.0 13.208 13.208 19.883 19.883 qs_vxc_create 140 8.0 0.003 0.003 9.964 9.964 xc_rho_set_and_dset_create 140 10.0 0.010 0.010 9.116 9.116 xc_functional_eval 140 11.0 8.616 8.616 8.616 8.616 potential_pw2rs 71 10.0 0.025 0.025 6.658 6.658 xc_vxc_pw_create 71 9.0 0.431 0.431 5.454 5.454 pw_poisson_solve 140 8.0 3.195 3.195 5.133 5.133 pw_gather_s 640 11.2 5.110 5.110 5.110 5.110 pw_scatter_s 426 11.8 4.799 4.799 4.799 4.799 xc_exc_calc 69 9.0 0.414 0.414 4.507 4.507 pw_copy 844 9.8 3.734 3.734 3.734 3.734 cp_dbcsr_multiply_d 3181 9.5 0.008 0.008 3.083 3.083 dbcsr_multiply_anytype 3181 11.5 0.088 0.088 2.936 2.936 scf_post_calculation_gpw 1 4.0 0.000 0.000 2.886 2.886 qs_scf_loop_do_ot 139 6.0 0.000 0.000 2.354 2.354 pw_axpy 708 8.8 2.268 2.268 2.268 2.268 fft_wrap_pw1pw2_60 213 10.6 0.241 0.241 2.235 2.235 ot_scf_mini 139 7.0 0.019 0.019 1.995 1.995 pw_to_cube 2 6.0 1.866 1.866 1.866 1.866 dbcsr_mm_cannon_multiply 3181 12.5 0.052 0.052 1.540 1.540 dbcsr_mm_cannon_multiply_multre 3181 13.5 1.275 1.275 1.275 1.275 cp_dbcsr_mult_NS_NR 518 9.4 0.000 0.000 1.238 1.238 init_scf_loop 2 5.0 0.016 0.016 1.174 1.174 qs_scf_post_unocc_cubes 1 5.0 0.000 0.000 1.148 1.148 ot_mini 212 7.7 0.011 0.011 1.119 1.119 qs_scf_post_occ_cubes 1 5.0 0.000 0.000 1.094 1.094 rs_pw_transfer 854 9.6 0.016 0.016 0.924 0.924 qs_ot_get_derivative 107 8.7 0.000 0.000 0.881 0.881 pw_zero 142 9.0 0.657 0.657 0.657 0.657 make_lumo 1 5.0 0.000 0.000 0.636 0.636 ot_eigensolver 1 6.0 0.000 0.000 0.635 0.635 dbcsr_make_images 6253 12.5 0.011 0.011 0.583 0.583 make_images 6253 13.5 0.075 0.075 0.572 0.572 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 0.507 0.507 qs_ot_get_p 216 7.6 0.001 0.001 0.480 0.480 rs_pw_transfer_RS2PW_160 143 10.0 0.476 0.476 0.476 0.476 cp_dbcsr_mult_NR_NS 708 10.4 0.003 0.003 0.469 0.469 qs_ot_get_derivative_diag 82 9.6 0.001 0.001 0.468 0.468 quickstep_create_force_env 1 2.0 0.000 0.000 0.418 0.418 rs_grid_zero 569 8.0 0.409 0.409 0.409 0.409 qs_init_subsys 1 3.0 0.002 0.002 0.409 0.409 pw_env_rebuild 1 7.0 0.000 0.000 0.403 0.403 pw_env_create 1 6.0 0.000 0.000 0.403 0.403 qs_env_rebuild_pw_env 1 5.0 0.000 0.000 0.403 0.403 qs_env_setup 1 4.0 0.000 0.000 0.403 0.403 cp_dbcsr_mult_TR_NR 537 10.6 0.001 0.001 0.391 0.391 pw_grid_setup 4 8.0 0.008 0.008 0.389 0.389 calculate_wavefunction 2 6.0 0.007 0.007 0.376 0.376 calculate_dm_sparse 140 7.0 0.001 0.001 0.362 0.362 fft_wrap_pw1pw2_20 213 10.6 0.026 0.026 0.343 0.343 cp_dbcsr_mult_NR_TR 141 9.0 0.000 0.000 0.342 0.342 pw_grid_sort 4 9.0 0.249 0.249 0.337 0.337 scf_env_initial_rho_setup 1 5.0 0.000 0.000 0.325 0.325 init_scf_run 1 4.0 0.000 0.000 0.325 0.325 qs_ot_get_orbitals 214 7.6 0.000 0.000 0.288 0.288 dbcsr_create_new 52847 13.8 0.139 0.139 0.286 0.286 cp_dbcsr_mult_NS_NS 656 11.5 0.000 0.000 0.260 0.260 qs_ot_p2m_diag 168 8.6 0.010 0.010 0.253 0.253 rs_pw_transfer_PW2RS_160 72 11.9 0.250 0.250 0.250 0.250 dbcsr_make_images_dense 5501 12.8 0.023 0.023 0.230 0.230 apply_single 111 9.7 0.001 0.001 0.224 0.224 apply_preconditioner_dbcsr 111 8.7 0.000 0.000 0.224 0.224 make_dense 8165 13.8 0.064 0.064 0.212 0.212 make_images_data 6253 14.5 0.193 0.193 0.193 0.193 qs_ot_get_derivative_taylor 25 9.8 0.000 0.000 0.187 0.187 qs_energies_init_hamiltonians 1 4.0 0.000 0.000 0.183 0.183 build_core_hamiltonian_matrix_f 1 3.0 0.000 0.000 0.174 0.174 cp_dbcsr_mult_NS_TS 418 10.8 0.000 0.000 0.169 0.169 make_images_pack 6253 14.5 0.146 0.146 0.167 0.167 pw_scale 71 8.0 0.162 0.162 0.162 0.162 dbcsr_addto_index_array 270512 15.3 0.133 0.133 0.133 0.133 cp_dbcsr_copy 7849 11.1 0.007 0.007 0.127 0.127 make_dense_data 8165 14.8 0.100 0.100 0.121 0.121 matrix_match_sizes 3181 10.5 0.009 0.009 0.118 0.118 dbcsr_make_index_exist 52847 14.8 0.036 0.036 0.114 0.114 qs_env_update_s_mstruct 1 5.0 0.000 0.000 0.112 0.112 dbcsr_finalize 5604 12.7 0.019 0.019 0.106 0.106 calculate_rho_core 1 6.0 0.007 0.007 0.102 0.102 setup_buffer_matrices 12724 13.5 0.015 0.015 0.099 0.099 rs_pw_transfer_RS2PW_60 142 10.0 0.095 0.095 0.095 0.095 dbcsr_make_dense 2664 12.9 0.007 0.007 0.092 0.092 dbcsr_copy 8883 12.0 0.029 0.029 0.091 0.091 sort_shells 4 10.0 0.088 0.088 0.088 0.088 quick_finalize 9281 15.0 0.030 0.030 0.083 0.083 dbcsr_destroy 44874 13.0 0.064 0.064 0.082 0.082 dbcsr_make_undense 2664 12.9 0.047 0.047 0.079 0.079 build_kinetic_matrix 2 5.0 0.075 0.075 0.075 0.075 fft_wrap_pw1pw2_10 213 10.6 0.008 0.008 0.074 0.074 cp_dbcsr_syevd 168 9.6 0.006 0.006 0.073 0.073 make_preconditioner 2 7.0 0.007 0.007 0.071 0.071 prepare_preconditioner 2 6.0 0.000 0.000 0.071 0.071 build_core_hamiltonian_matrix 1 5.0 0.000 0.000 0.070 0.070 dbcsr_special_finalize 6253 14.5 0.010 0.010 0.066 0.066 cp_dbcsr_mult_TS_NS 164 11.6 0.000 0.000 0.065 0.065 build_overlap_matrix 2 5.0 0.061 0.061 0.061 0.061 internal_data_allocate 74277 14.7 0.060 0.060 0.060 0.060 qs_ot_p2m_taylor 48 8.8 0.002 0.002 0.060 0.060 make_full_inverse_cholesky 2 8.0 0.000 0.000 0.057 0.057 dbcsr_iterator_start 31794 14.6 0.046 0.046 0.056 0.056 build_core_ppl_forces 1 4.0 0.051 0.051 0.051 0.051 dbcsr_merge_all 2398 13.4 0.019 0.019 0.050 0.050 dbcsr_mm_multrec_init 3181 13.5 0.034 0.034 0.050 0.050 rs_pw_transfer_PW2RS_60 71 12.0 0.046 0.046 0.046 0.046 dbcsr_switch_data_area 28766 14.7 0.028 0.028 0.045 0.045 pw_grid_assign 4 9.0 0.043 0.043 0.043 0.043 internal_data_deallocate 74277 14.7 0.042 0.042 0.042 0.042 dbcsr_make_untransposed_blocks 3748 12.5 0.032 0.032 0.041 0.041 dbcsr_complete_redistribute 413 13.1 0.026 0.026 0.041 0.041 cp_dbcsr_complete_redistribute 413 12.1 0.000 0.000 0.041 0.041 cp_dbcsr_create_template 6513 12.5 0.001 0.001 0.036 0.036 dbcsr_new_transposed 1384 12.5 0.006 0.006 0.035 0.035 cp_dbcsr_add_d 1115 9.9 0.002 0.002 0.034 0.034 cp_fm_cholesky_invert 2 9.0 0.033 0.033 0.033 0.033 cp_fm_syevd_base 170 11.6 0.033 0.033 0.033 0.033 cp_fm_syevd 170 10.6 0.000 0.000 0.033 0.033 dbcsr_add_anytype 1115 11.9 0.013 0.013 0.032 0.032 dbcsr_add_d 1115 10.9 0.000 0.000 0.032 0.032 calculate_ecore 280 7.0 0.001 0.001 0.031 0.031 dbcsr_trace_a_b_d 782 9.3 0.031 0.031 0.031 0.031 cp_dbcsr_trace_ab_d 782 8.3 0.000 0.000 0.031 0.031 build_core_ppnl_forces 1 4.0 0.030 0.030 0.030 0.030 copy_dbcsr_to_fm 412 10.6 0.002 0.002 0.030 0.030 dbcsr_make_index_list 6253 12.5 0.021 0.021 0.027 0.027 dbcsr_iterator_stop 31794 14.6 0.026 0.026 0.026 0.026 dbcsr_add_wm_from_matrix 567 12.0 0.001 0.001 0.025 0.025 copy_fm_to_dbcsr 414 10.6 0.003 0.003 0.024 0.024 dbcsr_work_create 11679 13.7 0.016 0.016 0.024 0.024 dbcsr_fill_wm_from_matrix 567 13.0 0.013 0.013 0.023 0.023 dbcsr_sort_indices 11665 15.6 0.022 0.022 0.022 0.022 cp_dbcsr_sm_fm_multiply 6 7.2 0.000 0.000 0.022 0.022 build_core_ppl 1 6.0 0.022 0.022 0.022 0.022 cp_dbcsr_mult_NR_NR 39 9.9 0.000 0.000 0.021 0.021 get_fft_scratch 1067 12.4 0.021 0.021 0.021 0.021 setup_rec_index 6362 13.5 0.005 0.005 0.021 0.021 rs_pw_transfer_RS2PW_20 142 10.0 0.020 0.020 0.020 0.020 cp_dbcsr_sm_fm_multiply_core 6 8.2 0.000 0.000 0.020 0.020 dbcsr_make_dists_dense 2805 12.8 0.019 0.019 0.019 0.019 cp_dbcsr_release 7040 11.4 0.008 0.008 0.019 0.019 cp_fm_cholesky_decompose 6 8.2 0.019 0.019 0.019 0.019 qs_scf_loop_print 139 6.0 0.019 0.019 0.019 0.019 calculate_first_density_matrix 1 6.0 0.000 0.000 0.018 0.018 dbcsr_data_copyall 2054 12.2 0.018 0.018 0.018 0.018 dbcsr_index_prune_deleted 5501 13.8 0.011 0.011 0.017 0.017 dbcsr_make_index_local_row 6253 12.5 0.016 0.016 0.017 0.017 dbcsr_set_anytype 446 10.8 0.017 0.017 0.017 0.017 cp_dbcsr_finalize 511 10.7 0.000 0.000 0.017 0.017 cp_dbcsr_set_d 282 8.7 0.000 0.000 0.016 0.016 call_rec_sort_index 6352 14.5 0.016 0.016 0.016 0.016 write_mo_set_to_restart 139 6.0 0.015 0.015 0.015 0.015 dbcsr_get_local_vrows 29118 13.3 0.013 0.013 0.013 0.013 merge_index 2398 14.4 0.013 0.013 0.013 0.013 compute_max_radius 1 8.0 0.013 0.013 0.013 0.013 cp_dbcsr_transposed 124 10.7 0.000 0.000 0.012 0.012 dbcsr_mm_driver_outer_init 3181 14.5 0.011 0.011 0.011 0.011 rs_pw_transfer_PW2RS_20 71 12.0 0.010 0.010 0.010 0.010 dbcsr_get_global_vrow_map 18116 13.0 0.010 0.010 0.010 0.010 dbcsr_iterator_seek 31794 15.6 0.010 0.010 0.010 0.010 generate_qs_task_list 1 7.0 0.009 0.009 0.010 0.010 qs_create_task_list 1 6.0 0.000 0.000 0.010 0.010 ot_scf_init 2 6.0 0.000 0.000 0.010 0.010 make_basis_sm 2 6.5 0.000 0.000 0.009 0.009 dbcsr_data_copy_aa2 730 13.7 0.009 0.009 0.009 0.009 rs_pw_transfer_RS2PW_10 142 10.0 0.009 0.009 0.009 0.009 dbcsr_get_local_vcols 29118 13.3 0.009 0.009 0.009 0.009 transpose_index_local 1384 13.5 0.005 0.005 0.009 0.009 dbcsr_init_wm 11679 14.7 0.006 0.006 0.008 0.008 dbcsr_scale_by_vector_anytype 475 10.1 0.006 0.006 0.007 0.007 cp_dbcsr_scale_by_vector_d 475 9.1 0.000 0.000 0.007 0.007 dbcsr_mm_multrec_finalize 3181 13.5 0.007 0.007 0.007 0.007 dbcsr_get_global_vcol_map 18116 13.0 0.007 0.007 0.007 0.007 read_atomic_kind 1 4.0 0.004 0.004 0.007 0.007 read_atomic_kind_set 1 3.0 0.000 0.000 0.007 0.007 subspace_eigenvalues_ks_fm 2 6.0 0.000 0.000 0.007 0.007 cp_dbcsr_plus_fm_fm_t_native 2 7.0 0.000 0.000 0.006 0.006 make_mo_eig 1 5.0 0.000 0.000 0.006 0.006 dbcsr_redistribute 124 12.7 0.001 0.001 0.006 0.006 dbcsr_get_local_rows 5845 13.2 0.006 0.006 0.006 0.006 cp_dbcsr_iterator_start 543 10.6 0.002 0.002 0.005 0.005 build_core_ppnl 1 6.0 0.005 0.005 0.005 0.005 integrate_v_core_rspace 1 5.0 0.001 0.001 0.005 0.005 calculate_w_matrix_ot 1 5.0 0.000 0.000 0.004 0.004 qs_energies_compute_matrix_w 1 4.0 0.000 0.000 0.004 0.004 dbcsr_hadamard_product 164 11.6 0.002 0.002 0.004 0.004 cp_dbcsr_hadamard_product 164 10.6 0.000 0.000 0.004 0.004 cp_fm_upper_to_full 8 9.5 0.004 0.004 0.004 0.004 fill_hash_tables 3181 14.5 0.004 0.004 0.004 0.004 make_images_sizes 6253 14.5 0.004 0.004 0.004 0.004 dbcsr_get_local_cols 5845 13.2 0.004 0.004 0.004 0.004 cp_dbcsr_distribution 10293 11.5 0.004 0.004 0.004 0.004 pw_pool_give_back_pw 2759 9.7 0.004 0.004 0.004 0.004 cp_dbcsr_create_new 527 11.0 0.000 0.000 0.004 0.004 tree_to_linear_d 793 14.7 0.002 0.002 0.004 0.004 cp_dbcsr_deallocate_matrix 10 3.8 0.000 0.000 0.003 0.003 dbcsr_cholesky_invert 6 8.7 0.000 0.000 0.003 0.003 cp_fm_gemm 11 7.1 0.003 0.003 0.003 0.003 dbcsr_get_global_row_map 3181 12.5 0.003 0.003 0.003 0.003 cp_dbcsr_nfullrows_total 15905 11.1 0.003 0.003 0.003 0.003 dbcsr_get_data_size_used 5426 13.7 0.003 0.003 0.003 0.003 cp_fm_create 389 10.3 0.003 0.003 0.003 0.003 cp_dbcsr_init 7040 11.4 0.003 0.003 0.003 0.003 parser_read_line_low 2 5.0 0.003 0.003 0.003 0.003 cp_dbcsr_work_create 491 10.9 0.001 0.001 0.003 0.003 dbcsr_add_on_diag_anytype 96 10.8 0.000 0.000 0.002 0.002 cp_dbcsr_add_on_diag 96 9.8 0.000 0.000 0.002 0.002 cp_dbcsr_gershgorin_norm 216 8.6 0.002 0.002 0.002 0.002 make_full_kinetic 2 8.0 0.000 0.000 0.002 0.002 rs_pw_transfer_PW2RS_10 71 12.0 0.002 0.002 0.002 0.002 dbcsr_get_global_col_map 3181 12.5 0.002 0.002 0.002 0.002 cp_dbcsr_nfullcols_total 15905 11.1 0.002 0.002 0.002 0.002 dbcsr_scale_anytype 1153 12.8 0.002 0.002 0.002 0.002 topology_control 1 3.0 0.000 0.000 0.002 0.002 qs_scf_post_xray 1 5.0 0.001 0.001 0.001 0.001 make_basis_sv_dbcsr 2 7.0 0.000 0.000 0.001 0.001 write_mo_dependent_results 1 6.0 0.001 0.001 0.001 0.001 write_available_results 1 5.0 0.000 0.000 0.001 0.001 dbcsr_block_transpose_aa 385 12.9 0.001 0.001 0.001 0.001 dbcsr_set_block_pointer_any 1504 13.0 0.001 0.001 0.001 0.001 cp_fm_release 394 10.1 0.001 0.001 0.001 0.001 dbcsr_mm_cannon_multiply_metroc 6362 13.5 0.001 0.001 0.001 0.001 cp_dbcsr_get_info 2130 10.1 0.001 0.001 0.001 0.001 cp_fm_init_random 2 6.5 0.001 0.001 0.001 0.001 cp_dbcsr_iterator_stop 543 10.6 0.001 0.001 0.001 0.001 calculate_atom_restricted 1 9.0 0.001 0.001 0.001 0.001 calculate_atom 1 8.0 0.000 0.000 0.001 0.001 calculate_atomic_block_dm 1 7.0 0.000 0.000 0.001 0.001 wfi_extrapolate 1 6.0 0.001 0.001 0.001 0.001 calculate_ecore_efield 2 4.0 0.001 0.001 0.001 0.001 distribute_tasks 1 8.0 0.001 0.001 0.001 0.001 pw_pool_create_pw 2272 9.5 0.001 0.001 0.001 0.001 init_cube_info 4 8.0 0.001 0.001 0.001 0.001 pw_grid_distribute 4 9.0 0.001 0.001 0.001 0.001 scf_c_write_parameters 1 4.0 0.001 0.001 0.001 0.001 write_qs_control 1 4.0 0.001 0.001 0.001 0.001 scf_c_read_parameters 1 4.0 0.001 0.001 0.001 0.001 read_qs_section 1 4.0 0.001 0.001 0.001 0.001 check_generate_mol 1 7.0 0.001 0.001 0.001 0.001 topology_generate_bond_4 1 6.0 0.000 0.000 0.001 0.001 topology_generate_bond 1 5.0 0.000 0.000 0.001 0.001 connectivity_control 1 4.0 0.000 0.000 0.001 0.001 read_topology_section 1 4.0 0.001 0.001 0.001 0.001 dbcsr_get_conf_nstacks 3182 14.5 0.001 0.001 0.001 0.001 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2016-03-08 15:04:50.212 ***** ** *** *** ** PROGRAM RAN ON kimiafmipaunesa ** **** ****** PROGRAM RAN BY kimiaunesa ***** ** ** ** ** PROGRAM PROCESS ID 5548 **** ** ******* ** PROGRAM STOPPED IN /home/kimiaunesa/Downloads On Tuesday, March 8, 2016 at 2:45:18 PM UTC+7, Rizwan Nabi wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"> Hi Cindy Putri Arinta <div> <div>I have modified your input file please try with this one. Hope it will work fine now. </div></div><div> </div><div>Regards </div><div> </div><div>Rizwan </div><div>Mumbai(India)</div></div></blockquote></div>