DBCSR| CPU Multiplication driver XSMM DBCSR| Multrec recursion limit 512 DBCSR| Multiplication stack size 1000 DBCSR| Maximum elements for images UNLIMITED DBCSR| Multiplicative factor virtual images 1 DBCSR| Use multiplication densification T DBCSR| Multiplication size stacks 3 DBCSR| Use memory pool for CPU allocation F DBCSR| Number of 3D layers SINGLE DBCSR| Use MPI memory allocation F DBCSR| Use RMA algorithm F DBCSR| Use Communication thread T DBCSR| Communication thread load 87 DBCSR| MPI: My node id 0 DBCSR| MPI: Number of nodes 48 DBCSR| OMP: Current number of threads 1 DBCSR| OMP: Max number of threads 1 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 **** **** ****** ** PROGRAM STARTED AT 2021-02-04 09:18:01.088 ***** ** *** *** ** PROGRAM STARTED ON k172 ** **** ****** PROGRAM STARTED BY chenwei ***** ** ** ** ** PROGRAM PROCESS ID 52126 **** ** ******* ** PROGRAM STARTED IN /ncsfs02/chenwei/Machine Learning/CP2 K/SiC CP2K| version string: CP2K version 8.1 CP2K| source code revision number: git:0b61f2f CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack xsmm plume CP2K| d2 spglib libvori libbqb CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Thu Feb 4 08:49:28 CST 2021 CP2K| Program compiled on k172 CP2K| Program compiled for local CP2K| Data directory path /home/chenwei/src/cp2k-8.1/data CP2K| Input file name SiC.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_SET GLOBAL| Potential file name GTH_POTENTIALS GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name SiC_AIMD GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. ELPA GLOBAL| Run type MD GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 48 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU E5-2680 v4 @ 2.40GHz GLOBAL| CPUID 1002 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 131748504 131748504 131748504 131748504 MEMORY| MemFree 67523260 67523260 67523260 67523260 MEMORY| Buffers 4712 4712 4712 4712 MEMORY| Cached 56159648 56159648 56159648 56159648 MEMORY| Slab 2740508 2740508 2740508 2740508 MEMORY| SReclaimable 2447544 2447544 2447544 2447544 MEMORY| MemLikelyFree 126135164 126135164 126135164 126135164 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 64 - Shell sets: 128 - Shells: 320 - Primitive Cartesian functions: 320 - Cartesian basis functions: 896 - Spherical basis functions: 832 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 2 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 300 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: BROYDEN_MIXING charge density mixing in g-space -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Grid distributed over 48 processors PW_GRID| Real space group dimensions 48 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 150.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -48 47 Points: 96 PW_GRID| Bounds 2 -48 47 Points: 96 PW_GRID| Bounds 3 -48 47 Points: 96 PW_GRID| Volume element (a.u.^3) 0.5016E-02 Volume (a.u.^3) 4437.6722 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 18432.0 18432 18432 PW_GRID| G-Rays 192.0 192 192 PW_GRID| Real Space Points 18432.0 18432 18432 PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Grid distributed over 48 processors PW_GRID| Real space group dimensions 48 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 50.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -27 26 Points: 54 PW_GRID| Bounds 2 -27 26 Points: 54 PW_GRID| Bounds 3 -27 26 Points: 54 PW_GRID| Volume element (a.u.^3) 0.2818E-01 Volume (a.u.^3) 4437.6722 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 3280.5 3402 3186 PW_GRID| G-Rays 60.8 63 59 PW_GRID| Real Space Points 3280.5 5832 2916 PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Grid distributed over 48 processors PW_GRID| Real space group dimensions 6 8 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 16.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -16 15 Points: 32 PW_GRID| Bounds 2 -16 15 Points: 32 PW_GRID| Bounds 3 -16 15 Points: 32 PW_GRID| Volume element (a.u.^3) 0.1354 Volume (a.u.^3) 4437.6722 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 682.7 704 640 PW_GRID| G-Rays 21.3 22 20 PW_GRID| Real Space Points 682.7 768 640 PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Grid distributed over 48 processors PW_GRID| Real space group dimensions 6 8 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 5.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -9 8 Points: 18 PW_GRID| Bounds 2 -9 8 Points: 18 PW_GRID| Bounds 3 -9 8 Points: 18 PW_GRID| Volume element (a.u.^3) 0.7609 Volume (a.u.^3) 4437.6722 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 121.5 144 108 PW_GRID| G-Rays 6.8 8 6 PW_GRID| Real Space Points 121.5 162 108 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -48 47 Points: 96 RS_GRID| Bounds 2 -48 47 Points: 96 RS_GRID| Bounds 3 -48 47 Points: 96 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 26 RS_GRID| Real space distribution over 8 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 26 RS_GRID| Distribution Average Max Min RS_GRID| Planes 68.0 68 68 RS_GRID| Distribution Average Max Min RS_GRID| Planes 64.0 64 64 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -27 26 Points: 54 RS_GRID| Bounds 2 -27 26 Points: 54 RS_GRID| Bounds 3 -27 26 Points: 54 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -16 15 Points: 32 RS_GRID| Bounds 2 -16 15 Points: 32 RS_GRID| Bounds 3 -16 15 Points: 32 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -9 8 Points: 18 RS_GRID| Bounds 2 -9 8 Points: 18 RS_GRID| Bounds 3 -9 8 Points: 18 RS_GRID| Real space fully replicated RS_GRID| Group size 1 MD_PAR| Molecular dynamics protocol (MD input parameters) MD_PAR| Ensemble type NVT MD_PAR| Number of time steps 10000 MD_PAR| Time step [fs] 0.500000 MD_PAR| Temperature [K] 300.000000 MD_PAR| Temperature tolerance [K] 0.000000 MD_PAR| Print MD information every 10 step(s) MD_PAR| File type Print frequency [steps] File names MD_PAR| Coordinates 10 SiC_AIMD-pos-1.xyz MD_PAR| Velocities 10 SiC_AIMD-vel-1.xyz MD_PAR| Energies 10 SiC_AIMD-1.ener MD_PAR| Dump 20 SiC_AIMD-1.restart ROT| Rotational analysis information ROT| Principal axes and moments of inertia [a.u.] ROT| 1 2 3 ROT| Eigenvalues 9.86893119935E+07 1.19427476747E+08 1.19427476747E+08 ROT| x 0.577350269190 -0.408248290464 0.707106781187 ROT| y 0.577350269190 -0.408248290464 -0.707106781187 ROT| z 0.577350269190 0.816496580928 0.000000000000 ROT| Number of rotovibrational vectors 6 DOF| Calculation of degrees of freedom DOF| Number of atoms 64 DOF| Number of intramolecular constraints 0 DOF| Number of intermolecular constraints 0 DOF| Invariants (translations + rotations) 3 DOF| Degrees of freedom 189 DOF| Restraints information DOF| Number of intramolecular restraints 0 DOF| Number of intermolecular restraints 0 THERMOSTAT| Thermostat information for PARTICLES THERMOSTAT| Type of thermostat Nose-Hoover-Chains THERMOSTAT| Nose-Hoover-Chain length 3 THERMOSTAT| Nose-Hoover-Chain time constant [fs] 1000.000000 THERMOSTAT| Order of Yoshida integrator 3 THERMOSTAT| Number of multiple time steps 2 THERMOSTAT| Initial potential energy 0.000000000000E+00 THERMOSTAT| Initial kinetic energy 0.475022301493E-03 THERMOSTAT| End of thermostat information for PARTICLES MD_VEL| Velocities initialization MD_VEL| Initial temperature [K] 300.000000 MD_VEL| COM velocity 0.0000000000 -0.0000000000 -0.0000000000 Number of electrons: 256 Number of occupied orbitals: 128 Number of molecular orbitals: 128 Number of orbital functions: 832 Number of independent orbital functions: 832 <div> Extrapolation method: initial_guess</div><div> </div><div> </div> ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 13 x 32 x 13 7086601666560 0.0% 100.0% 0.0% flops 13 x 13 x 32 9891694059520 0.0% 100.0% 0.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 16.978296E+12 0.0% 100.0% 0.0% flops max/rank 732.153860E+09 0.0% 100.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 1569738880 0.0% 100.0% 0.0% number of processed stacks 28782912 0.0% 100.0% 0.0% average stack size 0.0 54.5 0.0 marketing flops 26.595494E+12 ------------------------------------------------------------------------------- # multiplications 149911 max memory usage/rank 153.088000E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 143914560 MPI messages size (bytes): total size 3.855411E+12 min size 0.000000E+00 max size 137.904000E+03 average size 26.789580E+03 MPI breakdown and total messages size (bytes): size <= 128 81866560 0 128 < size <= 8192 0 0 8192 < size <= 32768 21587184 383158124544 32768 < size <= 131072 36941696 2980859518208 131072 < size <= 4194304 3519120 485300724480 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- *** WARNING in dbcsr_mm.F:294 :: Using a non-square number of MPI ranks *** *** might lead to poor performance. Used ranks: 48 Suggested: 49 100 *** ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 3 12. MP_Allreduce 869441 8. MP_Alltoall 3098138 32851. MP_ISend 7195728 12717. MP_IRecv 7195728 11224. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 2 collocate ortho REF 9708713949 36.60% 4 integrate ortho REF 529879041 2.00% 4 collocate ortho REF 221635148 0.84% 2 integrate ortho REF 8736976861 32.94% 0 collocate general REF 30723072 0.12% 1 integrate general REF 30723072 0.12% 5 integrate ortho REF 22183061 0.08% 3 integrate ortho REF 3942635281 14.86% 3 collocate ortho REF 3301325147 12.45% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 146 ------------------------------------------------------------------------------- ---- MULTIGRID INFO ---- ------------------------------------------------------------------------------- count for grid 1: 110066116 cutoff [a.u.] 150.00 count for grid 2: 519820015 cutoff [a.u.] 50.00 count for grid 3: 459986613 cutoff [a.u.] 16.67 count for grid 4: 235051958 cutoff [a.u.] 5.56 total gridlevel count : 1324924702 ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 203792 2218. MP_Allreduce 1459647 265. MP_Sync 4 MP_Alltoall 1818671 396307. MP_ISendRecv 28177722 18032. MP_Wait 42247738 MP_ISend 12750952 57626. MP_IRecv 12750952 57626. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.01 0.01 66822.69 66823.04 qs_mol_dyn_low 1 2.0 0.34 0.37 66822.51 66822.86 velocity_verlet 10000 3.0 1.48 5.04 66810.62 66811.08 qs_forces 10001 4.0 0.98 1.02 66806.91 66807.26 qs_energies 10001 5.0 0.88 1.24 59685.56 59686.71 scf_env_do_scf 10001 6.0 0.94 1.73 54615.83 54617.31 scf_env_do_scf_inner_loop 89920 7.0 4.83 26.14 54614.78 54616.21 rebuild_ks_matrix 99921 8.7 0.40 0.46 25783.42 25795.09 qs_ks_build_kohn_sham_matrix 99921 9.7 13.65 14.24 25783.02 25794.65 qs_rho_update_rho 99921 8.1 0.53 0.65 25411.34 25412.68 calculate_rho_elec 99921 9.1 10.26 10.68 25410.81 25412.19 sum_up_and_integrate 99921 10.7 10.04 11.19 24320.21 24334.14 integrate_v_rspace 99921 11.7 3.82 4.21 24309.99 24324.85 qs_ks_update_qs_env 89920 8.0 0.78 0.91 22462.31 22473.54 grid_collocate_task_list 99921 10.1 18451.53 18769.98 18451.53 18769.98 grid_integrate_task_list 99921 12.7 16303.94 16394.84 16303.94 16394.84 rs_pw_transfer 819370 12.3 15.23 17.78 11655.48 12071.19 qs_scf_new_mos 89920 8.0 1.71 1.94 8270.35 8321.12 eigensolver 89920 9.0 5.28 7.69 7862.09 7870.32 density_rs2pw 99921 10.1 6.01 6.82 6836.50 7045.41 cp_fm_diag_elpa 89920 10.0 0.64 0.79 6757.80 6804.53 cp_fm_diag_elpa_base 89920 11.0 6676.81 6729.03 6756.91 6803.67 mp_waitany ******* 14.1 5758.84 6457.62 5758.84 6457.62 potential_pw2rs 99921 12.7 6.04 6.56 5839.37 5848.24 rs_pw_transfer_RS2PW_150 109922 11.9 1068.20 1206.58 5210.54 5627.18 rs_pw_transfer_PW2RS_150 109922 14.3 1943.71 2063.73 4455.92 4497.89 build_core_hamiltonian_matrix_ 10001 5.0 0.39 0.44 2865.88 3438.38 qs_ks_update_qs_env_forces 10001 5.0 0.05 0.06 3365.19 3366.37 init_scf_run 10001 6.0 0.61 0.93 3252.05 3253.43 scf_env_initial_rho_setup 10001 7.0 0.24 1.03 3175.29 3176.49 wfi_extrapolate 10001 8.0 0.91 1.00 3104.21 3104.23 pw_transfer 1288972 11.8 67.54 70.98 2676.70 2707.44 fft_wrap_pw1pw2 1089130 12.8 10.61 11.18 2555.45 2585.55 mp_alltoall_d11v 1529045 12.0 2279.64 2399.42 2279.64 2399.42 fft_wrap_pw1pw2_150 489604 13.2 220.23 228.66 2227.19 2283.38 rs_gather_matrices 99921 12.7 10.55 14.72 2150.73 2276.05 build_core_ppnl_forces 10001 6.0 1724.02 2032.14 1724.02 2032.14 fft3d_ps 1089130 14.8 824.46 858.66 1971.84 1994.23 mp_sum_d 869728 10.8 1050.61 1821.39 1050.61 1821.39 qs_energies_init_hamiltonians 10001 6.0 0.17 0.19 1767.07 1767.08 mp_waitall_1 ******* 14.6 1405.52 1749.18 1405.52 1749.18 calculate_ecore_overlap 20002 6.0 0.24 0.35 885.01 1685.36 ------------------------------------------------------------------------------- The number of warnings for this run is : 1 <div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, February 5, 2021 at 5:43:48 PM UTC+8 Alfio Lazzaro wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Well, what I need is the top (let's say up to "SCF WAVEFUNCTION OPTIMIZATION") and the bottom of the logs (starting at "DBCSR STATISTICS"). <div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno venerdì 5 febbraio 2021 alle 09:24:34 UTC+1 singlebook ha scritto: </div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Hello, Alfio,</div><div> </div><div>Yes, there are 12 MPI ranks, each rank has only one thread.</div><div>The output file is too large to upload, I only put the head information for the cpu version here, those files for gpu are not saved for the moment. Whenever the workstation is idle, I will do more tests.</div><div> </div><div>DBCSR| CPU Multiplication driver XSMM DBCSR| Multrec recursion limit 512 DBCSR| Multiplication stack size 1000 DBCSR| Maximum elements for images UNLIMITED DBCSR| Multiplicative factor virtual images 1 DBCSR| Use multiplication densification T DBCSR| Multiplication size stacks 3 DBCSR| Use memory pool for CPU allocation F DBCSR| Number of 3D layers SINGLE DBCSR| Use MPI memory allocation F DBCSR| Use RMA algorithm F DBCSR| Use Communication thread T DBCSR| Communication thread load 87 DBCSR| MPI: My node id 0 DBCSR| MPI: Number of nodes 48 DBCSR| OMP: Current number of threads 1 DBCSR| OMP: Max number of threads 1 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 **** **** ****** ** PROGRAM STARTED AT 2021-02-04 09:18:01.088 ***** ** *** *** ** PROGRAM STARTED ON k172 ** **** ****** PROGRAM STARTED BY chenwei ***** ** ** ** ** PROGRAM PROCESS ID 52126 **** ** ******* ** PROGRAM STARTED IN /ncsfs02/chenwei/Machine Learning/CP2 K/SiC CP2K| version string: CP2K version 8.1 CP2K| source code revision number: git:0b61f2f CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack xsmm plume CP2K| d2 spglib libvori libbqb CP2K| is freely available from <a href="https://www.cp2k.org/" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://www.cp2k.org/&source=gmail&ust=1612604765313000&usg=AFQjCNFe3hV6MprLITvTCyGOL1J_SwlvNQ">https://www.cp2k.org/</a> CP2K| Program compiled at Thu Feb 4 08:49:28 CST 2021 CP2K| Program compiled on k172 CP2K| Program compiled for local CP2K| Data directory path /home/chenwei/src/cp2k-8.1/data CP2K| Input file name SiC.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_SET GLOBAL| Potential file name GTH_POTENTIALS GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name SiC_AIMD GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. ELPA GLOBAL| Run type MD GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 48 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU E5-2680 v4 @ 2.40GHz GLOBAL| CPUID 1002 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 131748504 131748504 131748504 131748504 MEMORY| MemFree 67523260 67523260 67523260 67523260 MEMORY| Buffers 4712 4712 4712 4712 MEMORY| Cached 56159648 56159648 56159648 56159648 MEMORY| Slab 2740508 2740508 2740508 2740508 MEMORY| SReclaimable 2447544 2447544 2447544 2447544 MEMORY| MemLikelyFree 126135164 126135164 126135164 126135164 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. </div><div> </div><div> SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 NoMix/Diag. 0.40E+00 0.3 3.80220882 -317.7175159821 -3.18E+02 2 Broy./Diag. 0.40E+00 0.6 0.43368094 -291.0370906460 2.67E+01 3 Broy./Diag. 0.40E+00 0.6 0.23506554 -308.2043627628 -1.72E+01 4 Broy./Diag. 0.40E+00 0.6 0.26390650 -309.7756477106 -1.57E+00 5 Broy./Diag. 0.40E+00 0.6 0.00311711 -310.0196552337 -2.44E-01 6 Broy./Diag. 0.40E+00 0.6 0.01762115 -309.8687051316 1.51E-01 7 Broy./Diag. 0.40E+00 0.6 0.00055086 -309.8505587170 1.81E-02 8 Broy./Diag. 0.40E+00 0.6 0.00030811 -309.8516271774 -1.07E-03 9 Broy./Diag. 0.40E+00 0.6 0.00001506 -309.8519055144 -2.78E-04 10 Broy./Diag. 0.40E+00 0.6 0.00000129 -309.8519255844 -2.01E-05 11 Broy./Diag. 0.40E+00 0.6 0.00000032 -309.8519300365 -4.45E-06 12 Broy./Diag. 0.40E+00 0.6 0.00000002 -309.8519304271 -3.91E-07 *** SCF run converged in 12 steps *** </div><div> </div><div>Best wishes,</div><div> </div><div>Wei </div><div class="gmail_quote"> </div></blockquote></div></blockquote></div>