Program CP v.6.5 starts on 6Oct2022 at 10:45:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 4 Reading input from si2.ensemble-dyn.in Message from routine system_checkin : degauss is not used in CP ADD_RULE: POWER STEERING Reading rule: ORTHOGONALIZATION ORTHO Job Title: MD Simulation Atomic Pseudopotentials Parameters ---------------------------------- Reading pseudopotential for specie # 1 from file : /home/krishnendu/backupable/qe/q-e-qe-6.5/pseudo/Si.pbe-rrkj.UPF file type is UPF v.2 Main Simulation Parameters (from input) --------------------------------------- Restart Mode = -1 from_scratch Number of MD Steps = 10 Print out every 1 MD Steps Reads from unit = 500 Writes to unit = 501 MD Simulation time step = 10.00 Electronic fictitious mass (emass) = 1000.00 emass cut-off = 4.00 Simulation Cell Parameters (from input) external pressure = 0.00 [KBar] wmass (calculated) = 7781.11 [AU] ibrav = 8 alat = 10.00000000 a1 = 10.00000000 0.00000000 0.00000000 a2 = 0.00000000 10.00000000 0.00000000 a3 = 0.00000000 0.00000000 15.00000000 b1 = 0.10000000 0.00000000 0.00000000 b2 = 0.00000000 0.10000000 0.00000000 b3 = 0.00000000 0.00000000 0.06666667 omega = 1500.00000000 ======================================== | CONJUGATE GRADIENT | ======================================== | iterations = 250 | | conv_thr = 0.00000100000 a.u. | | passop = 0.30000 a.u. | | niter_cg_restart = 20 | ======================================== ensemble-DFT calculation = T grand-canonical calculation = F ===================================== | ensemble-DFT parameters | ===================================== | ninner = 8 | | etemp = 0.02500 a.u. | | ismear = 2 | | fermi energy = 0.00000 a.u. | ===================================== Energy Cut-offs --------------- Ecutwfc = 15.0 Ry, Ecutrho = 60.0 Ry, Ecuts = 60.0 Ry Gcutwfc = 6.2 , Gcutrho = 12.3 Gcuts = 12.3 NOTA BENE: refg, mmx = 0.050000 1440 Orthog. with Gram-Schmidt Electron dynamics with newton equations Electron dynamics : the temperature is not controlled initial random displacement of el. coordinates with amplitude= 0.020000 Electronic states ----------------- Number of Electrons= 8, of States = 8 Occupation numbers : 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 Exchange and correlations functionals ------------------------------------- Exchange-correlation= SLA PW PBE PBE ( 1 4 3 4 0 0 0) Ions Simulation Parameters -------------------------- Ions are allowed to move Ions dynamics with newton equations the temperature is computed for 6 degrees of freedom ion dynamics with fricp = 0.0000 and greasp = 1.0000 Ionic position (from input) sorted by specie, and converted to real a.u. coordinates Species 1 atoms = 2 mass = 51197.65 (a.u.), 28.09 (amu) rcmax = 0.80 (a.u.) 0.000000 0.000000 0.000000 0.000000 0.000000 5.500000 Ionic position read from input file All atoms are allowed to move Ionic temperature is not controlled Cell Dynamics Parameters (from STDIN) ------------------------------------- internal stress tensor calculated Starting cell generated from CELLDM Constant VOLUME Molecular dynamics cell parameters are not allowed to move Verbosity: iverbosity = 0 Simulation dimensions initialization ------------------------------------ unit vectors of full simulation cell in real space: in reciprocal space (units 2pi/alat): 1 10.0000 0.0000 0.0000 1.0000 0.0000 0.0000 2 0.0000 10.0000 0.0000 0.0000 1.0000 0.0000 3 0.0000 0.0000 15.0000 0.0000 0.0000 0.6667 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 119 119 30 2927 2927 366 Max 122 122 31 2938 2938 369 Sum 481 481 121 11725 11725 1467 Real Mesh --------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 25 25 40 25 25 10 1 1 4 Array leading dimensions ( nr1x, nr2x, nr3x ) = 25 25 40 Local number of cell to store the grid ( nrxx ) = 6250 Number of x-y planes for each processors: | 25, 10 | 25, 10 | 25, 10 | 25, 10 | Smooth Real Mesh ---------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 25 25 40 25 25 10 1 1 4 Array leading dimensions ( nr1x, nr2x, nr3x ) = 25 25 40 Local number of cell to store the grid ( nrxx ) = 6250 Number of x-y planes for each processors: | 25, 10 | 25, 10 | 25, 10 | 25, 10 | Small Box Real Mesh ------------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 20 20 20 20 20 20 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 20 20 20 Local number of cell to store the grid ( nrxx ) = 8000 unit vectors of box grid cell in real space: in reciprocal space: 8.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 8.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 7.5000 0.0000 0.0000 1.0667 Reciprocal Space Mesh --------------------- Large Mesh Global(ngm_g) MinLocal MaxLocal Average 5863 1464 1469 1465.75 Smooth Mesh Global(ngms_g) MinLocal MaxLocal Average 5863 1464 1469 1465.75 Wave function Mesh Global(ngw_g) MinLocal MaxLocal Average 734 183 185 183.50 Small box Mesh ngb = 1880 not distributed to processors System geometry initialization ------------------------------ ibrav = 8 cell parameters read from input file unit vectors of box grid cell in real space: in reciprocal space: 8.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 8.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 7.5000 0.0000 0.0000 1.0667 Matrix Multiplication Performances ortho mmul, time for parallel driver = 0.00000 with 1 procs Constraints matrixes will be distributed block like on ortho sub-group = 1* 1 procs Pseudopotentials initialization ------------------------------- Common initialization Specie: 1 1 indv= 1 ang. mom= 0 2 indv= 2 ang. mom= 0 3 indv= 3 ang. mom= 1 4 indv= 3 ang. mom= 1 5 indv= 3 ang. mom= 1 dion 0.3316 0.7421 0.0000 0.7421 1.6623 0.0000 0.0000 0.0000 0.1215 Cell parameters from input file are used in electron mass preconditioning init_tpiba2= 0.39478418 Short Legend and Physical Units in the Output --------------------------------------------- NFI [int] - step index EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics TEMPH [K] - Temperature of the fictitious cell dynamics TEMP [K] - Ionic temperature ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian) ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V ) ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian Wave Initialization: random initial wave-functions Occupation number from init nbnd = 8 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 formf: eself= 15.95769 formf: vps(g=0)= -0.0028265 rhops(g=0)= -0.0025034 formf: vps(g=0)= -0.0027189 rhops(g=0)= -0.0024341 formf: vps(g=0)= -0.0027189 rhops(g=0)= -0.0024341 formf: vps(g=0)= -0.0023899 rhops(g=0)= -0.0022375 formf: vps(g=0)= -0.0023899 rhops(g=0)= -0.0022375 formf: sum_g vps(g)= 0.1655508 sum_g rhops(g)= -0.7026660 Delta V(G=0): 0.010723Ry, 0.291796eV PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES NOTE: eigenvalues are not computed without ortho Occupations : 1.999949 1.999454 1.629166 0.933550 0.933547 0.246254 0.246248 0.011832 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 nfi tempp E -T.S-mu.nbsp +K_p #Iter Step 1 0 -7.569226 -7.701559 -7.701558 63 writing restart file (with schema): ./results/Si_dimer_501.save/ restart : 0.00s CPU 0.00s WALL ( 1 calls) NOTE: eigenvalues are not computed without ortho Occupations : 1.999949 1.999454 1.629150 0.933596 0.933587 0.246219 0.246213 0.011832 nfi tempp E -T.S-mu.nbsp +K_p #Iter Step 2 0 -7.569231 -7.701561 -7.701558 7 writing restart file (with schema): ./results/Si_dimer_501.save/ restart : 0.01s CPU 0.01s WALL ( 2 calls) NOTE: eigenvalues are not computed without ortho Occupations : 1.999949 1.999453 1.629125 0.933642 0.933633 0.246184 0.246180 0.011833 nfi tempp E -T.S-mu.nbsp +K_p #Iter Step 3 0 -7.569239 -7.701567 -7.701558 7 writing restart file (with schema): ./results/Si_dimer_501.save/ restart : 0.01s CPU 0.01s WALL ( 3 calls) NOTE: eigenvalues are not computed without ortho Occupations : 1.999949 1.999453 1.629146 0.933681 0.933673 0.246132 0.246129 0.011837 nfi tempp E -T.S-mu.nbsp +K_p #Iter Step 4 1 -7.569252 -7.701575 -7.701559 7 writing restart file (with schema): ./results/Si_dimer_501.save/ restart : 0.01s CPU 0.01s WALL ( 4 calls) NOTE: eigenvalues are not computed without ortho Occupations : 1.999949 1.999453 1.629131 0.933759 0.933745 0.246064 0.246058 0.011841 nfi tempp E -T.S-mu.nbsp +K_p #Iter Step 5 2 -7.569269 -7.701587 -7.701559 7 writing restart file (with schema): ./results/Si_dimer_501.save/ restart : 0.01s CPU 0.01s WALL ( 5 calls) **************************************************** Autopilot employ rules: Wow, setting tortho=.true. ! **************************************************** Occupations : 1.999949 1.999453 1.629126 0.933848 0.933838 0.245972 0.245967 0.011847 nfi tempp E -T.S-mu.nbsp +K_p #Iter Step 6 4 -7.569290 -7.701601 -7.701559 7 writing restart file (with schema): ./results/Si_dimer_501.save/ restart : 0.02s CPU 0.02s WALL ( 6 calls) Occupations : 1.999949 1.999453 1.629116 0.933956 0.933945 0.245865 0.245860 0.011857 nfi tempp E -T.S-mu.nbsp +K_p #Iter Step 7 6 -7.569315 -7.701618 -7.701559 7 writing restart file (with schema): ./results/Si_dimer_501.save/ restart : 0.02s CPU 0.02s WALL ( 7 calls) Occupations : 1.999949 1.999452 1.629104 0.934082 0.934070 0.245739 0.245734 0.011869 nfi tempp E -T.S-mu.nbsp +K_p #Iter Step 8 8 -7.569344 -7.701637 -7.701560 7 writing restart file (with schema): ./results/Si_dimer_501.save/ restart : 0.02s CPU 0.02s WALL ( 8 calls) Occupations : 1.999949 1.999452 1.629070 0.934240 0.934234 0.245585 0.245582 0.011887 nfi tempp E -T.S-mu.nbsp +K_p #Iter Step 9 10 -7.569377 -7.701660 -7.701560 7 writing restart file (with schema): ./results/Si_dimer_501.save/ restart : 0.02s CPU 0.02s WALL ( 9 calls) * Physical Quantities at step: 10 Total Electronic Pressure (GPa) -25.47840 10 Total Electronic Pressure (GPa) -36.11474 10 Total Electronic Pressure (GPa) -79.02885 10 Total Electronic Pressure (GPa) -12.60696 10 Total Electronic Pressure (GPa) -57.25107 10 Total Electronic Pressure (GPa) -51.07562 10 Total Electronic Pressure (GPa) -51.14646 10 Total Electronic Pressure (GPa) -83.16938 10 Total Electronic Pressure (GPa) -78.84577 10 Total Electronic Pressure (GPa) -78.85469 10 Total Electronic Pressure (GPa) -82.64018 10 Total Electronic Pressure (GPa) -78.84438 10 Total Electronic Pressure (GPa) -78.83177 10 Total Electronic Pressure (GPa) -76.59548 10 Total Electronic Pressure (GPa) -78.87293 10 Total Electronic Pressure (GPa) -78.87106 10 Total Electronic Pressure (GPa) -76.77106 10 Total Electronic Pressure (GPa) -78.83676 10 Total Electronic Pressure (GPa) -78.82800 10 Total Electronic Pressure (GPa) -1.42522 10 Total Electronic Pressure (GPa) -9.19111 10 Total Electronic Pressure (GPa) -78.83424 10 Total Electronic Pressure (GPa) -76.79126 10 Total Electronic Pressure (GPa) -78.82511 10 Total Electronic Pressure (GPa) -78.82697 10 Total Electronic Pressure (GPa) -78.82697 10 Total Electronic Pressure (GPa) -78.82668 10 Total Electronic Pressure (GPa) -78.82610 10 Total Electronic Pressure (GPa) -1.39442 10 Total Electronic Pressure (GPa) -78.83802 10 Total Electronic Pressure (GPa) -78.83355 10 Total Electronic Pressure (GPa) -1.39328 10 Total Electronic Pressure (GPa) -78.84077 10 Total Electronic Pressure (GPa) -78.84370 10 Total Electronic Pressure (GPa) -1.39258 10 Total Electronic Pressure (GPa) -78.86095 10 Total Electronic Pressure (GPa) -78.85498 10 Total Electronic Pressure (GPa) -1.39323 10 Total Electronic Pressure (GPa) -78.86909 10 Total Electronic Pressure (GPa) -78.87325 10 Total Electronic Pressure (GPa) -1.39558 10 Total Electronic Pressure (GPa) -9.26106 10 Total Electronic Pressure (GPa) -9.25527 10 Total Electronic Pressure (GPa) -1.40242 10 Total Electronic Pressure (GPa) -9.26620 10 Total Electronic Pressure (GPa) -9.26884 10 Total Electronic Pressure (GPa) -7.44742 10 Total Electronic Pressure (GPa) -9.26934 10 Total Electronic Pressure (GPa) -9.26940 10 Total Electronic Pressure (GPa) -79.04451 10 Total Electronic Pressure (GPa) -9.25796 10 Total Electronic Pressure (GPa) -9.25555 10 Total Electronic Pressure (GPa) -9.25081 10 Total Electronic Pressure (GPa) -9.25467 10 Total Electronic Pressure (GPa) -79.12485 10 Total Electronic Pressure (GPa) -9.23620 10 Total Electronic Pressure (GPa) -9.27695 10 Total Electronic Pressure (GPa) -9.33131 10 Total Electronic Pressure (GPa) -9.29894 10 Total Electronic Pressure (GPa) -9.29890 10 Total Electronic Pressure (GPa) -9.32959 10 Total Electronic Pressure (GPa) -9.31004 10 Total Electronic Pressure (GPa) -9.30865 10 Total Electronic Pressure (GPa) -9.32885 10 Total Electronic Pressure (GPa) -9.31558 10 Total Electronic Pressure (GPa) -9.31560 10 Total Electronic Pressure (GPa) -9.32823 10 Total Electronic Pressure (GPa) -9.31975 10 Total Electronic Pressure (GPa) -9.31922 10 Total Electronic Pressure (GPa) -9.32799 10 Total Electronic Pressure (GPa) -9.32203 10 Total Electronic Pressure (GPa) -9.32204 10 Total Electronic Pressure (GPa) -9.32779 10 Total Electronic Pressure (GPa) -9.32385 10 Total Electronic Pressure (GPa) -9.32363 10 Total Electronic Pressure (GPa) -9.32772 10 Total Electronic Pressure (GPa) -9.32489 10 Total Electronic Pressure (GPa) -9.32489 10 Total Electronic Pressure (GPa) -9.32365 10 Total Electronic Pressure (GPa) -9.32413 10 Total Electronic Pressure (GPa) -9.44610 10 Total Electronic Pressure (GPa) -9.34643 10 Total Electronic Pressure (GPa) -9.33618 10 Total Electronic Pressure (GPa) -9.44308 10 Total Electronic Pressure (GPa) -9.35753 10 Total Electronic Pressure (GPa) -9.39274 10 Total Electronic Pressure (GPa) -9.43772 10 Total Electronic Pressure (GPa) -9.40508 10 Total Electronic Pressure (GPa) -9.39987 10 Total Electronic Pressure (GPa) -9.43687 10 Total Electronic Pressure (GPa) -9.41020 10 Total Electronic Pressure (GPa) -9.42375 10 Total Electronic Pressure (GPa) -9.43475 10 Total Electronic Pressure (GPa) -9.42700 10 Total Electronic Pressure (GPa) -9.42566 10 Total Electronic Pressure (GPa) -9.43456 10 Total Electronic Pressure (GPa) -9.42830 10 Total Electronic Pressure (GPa) -9.43170 10 Total Electronic Pressure (GPa) -9.43406 10 Total Electronic Pressure (GPa) -9.43241 10 Total Electronic Pressure (GPa) -9.43212 10 Total Electronic Pressure (GPa) -9.43402 10 Total Electronic Pressure (GPa) -9.43269 10 Total Electronic Pressure (GPa) -9.43315 10 Total Electronic Pressure (GPa) -9.43154 10 Total Electronic Pressure (GPa) -9.43204 10 Total Electronic Pressure (GPa) -1.55461 10 Total Electronic Pressure (GPa) -79.14032 10 Total Electronic Pressure (GPa) -9.49117 10 Total Electronic Pressure (GPa) -1.64457 10 Total Electronic Pressure (GPa) -79.27246 10 Total Electronic Pressure (GPa) -79.16606 10 Total Electronic Pressure (GPa) -80.16879 10 Total Electronic Pressure (GPa) -81.28498 10 Total Electronic Pressure (GPa) -80.93476 10 Total Electronic Pressure (GPa) -80.13102 10 Total Electronic Pressure (GPa) -9.21239 10 Total Electronic Pressure (GPa) -79.82307 10 Total Electronic Pressure (GPa) -80.00089 10 Total Electronic Pressure (GPa) -79.87797 10 Total Electronic Pressure (GPa) -79.85551 10 Total Electronic Pressure (GPa) -79.99426 10 Total Electronic Pressure (GPa) -79.89824 10 Total Electronic Pressure (GPa) -79.95225 10 Total Electronic Pressure (GPa) -79.97380 10 Total Electronic Pressure (GPa) -79.95876 10 Total Electronic Pressure (GPa) -79.95611 10 Total Electronic Pressure (GPa) -79.97293 10 Total Electronic Pressure (GPa) -79.96118 10 Total Electronic Pressure (GPa) -79.96726 10 Total Electronic Pressure (GPa) -79.96868 10 Total Electronic Pressure (GPa) -79.96768 10 Total Electronic Pressure (GPa) -1.44115 10 Total Electronic Pressure (GPa) -1.80811 10 Total Electronic Pressure (GPa) -78.67200 10 Total Electronic Pressure (GPa) -1.44641 10 Total Electronic Pressure (GPa) -1.65423 10 Total Electronic Pressure (GPa) -1.49022 10 Total Electronic Pressure (GPa) -1.46686 10 Total Electronic Pressure (GPa) -1.48211 10 Total Electronic Pressure (GPa) -1.48536 10 Total Electronic Pressure (GPa) -1.46777 10 Total Electronic Pressure (GPa) -1.47945 10 Total Electronic Pressure (GPa) -1.47253 10 Total Electronic Pressure (GPa) -1.47061 10 Total Electronic Pressure (GPa) -1.47194 10 Total Electronic Pressure (GPa) -1.47218 10 Total Electronic Pressure (GPa) -1.47070 10 Total Electronic Pressure (GPa) -1.47173 10 Total Electronic Pressure (GPa) -1.47113 10 Total Electronic Pressure (GPa) -1.47099 10 Total Electronic Pressure (GPa) -1.47109 10 Total Electronic Pressure (GPa) -1.47111 10 Total Electronic Pressure (GPa) -1.47100 10 Total Electronic Pressure (GPa) -1.47108 10 Total Electronic Pressure (GPa) -1.47103 10 Total Electronic Pressure (GPa) -1.47070 10 Total Electronic Pressure (GPa) -1.47075 10 Total Electronic Pressure (GPa) -1.41232 10 Total Electronic Pressure (GPa) -1.45121 10 Total Electronic Pressure (GPa) -1.45946 10 Total Electronic Pressure (GPa) -1.41410 10 Total Electronic Pressure (GPa) -1.44448 10 Total Electronic Pressure (GPa) -1.42452 10 Total Electronic Pressure (GPa) -1.42024 10 Total Electronic Pressure (GPa) -1.42322 10 Total Electronic Pressure (GPa) -1.42376 10 Total Electronic Pressure (GPa) -1.42040 10 Total Electronic Pressure (GPa) -1.42274 10 Total Electronic Pressure (GPa) -1.42126 10 Total Electronic Pressure (GPa) -1.42092 10 Total Electronic Pressure (GPa) -1.42116 10 Total Electronic Pressure (GPa) -1.42120 10 Total Electronic Pressure (GPa) -1.42093 10 Total Electronic Pressure (GPa) -1.42112 10 Total Electronic Pressure (GPa) -1.42101 10 Total Electronic Pressure (GPa) -1.42097 10 Total Electronic Pressure (GPa) -1.42100 10 Total Electronic Pressure (GPa) -1.42100 10 Total Electronic Pressure (GPa) -1.42098 10 Total Electronic Pressure (GPa) -1.42099 10 Total Electronic Pressure (GPa) -1.42098 10 Total Electronic Pressure (GPa) -1.38824 10 Pressure of Nuclei (GPa) 0.00163 10 Pressure Total (GPa) -1.38661 10 Occupations : 1.999949 1.999451 1.629050 0.934402 0.934392 0.245422 0.245418 0.011915 total energy = -7.56941334258 Hartree a.u. kinetic energy = 2.49065 Hartree a.u. electrostatic energy = -9.31372 Hartree a.u. esr = 0.00000 Hartree a.u. eself = 15.95769 Hartree a.u. pseudopotential energy = -0.50570 Hartree a.u. n-l pseudopotential energy = 1.77976 Hartree a.u. exchange-correlation energy = -2.02040 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -9.75 -8.13 -3.56 -2.46 -2.46 -1.21 -1.21 0.93 CELL_PARAMETERS 10.00000000 0.00000000 0.00000000 0.00000000 10.00000000 0.00000000 0.00000000 0.00000000 15.00000000 System Density [g/cm^3] : 0.4196460328 System Volume [A.U.^3] : 1500.0000000000 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 0.28349053 -0.00023161 -0.00003889 -0.00023161 0.28379858 0.00001669 -0.00003889 0.00001669 -4.72710675 ATOMIC_POSITIONS Si 0.10043023499252E-05 0.38384010024546E-06 0.23374037483477E-02 Si -0.10043023499252E-05 -0.38384010024546E-06 0.54976625962517E+01 ATOMIC_VELOCITIES Si 0.13911576339730E-07 0.86888426746504E-08 0.49346187678940E-04 Si -0.13911576339730E-07 -0.86888426746504E-08 -0.49346187678961E-04 Forces acting on atoms (au): Si -0.16854805760445E-05 -0.42992599801174E-05 0.26495951009562E-01 Si 0.20232898394646E-05 0.36399763053393E-05 -0.26657221066816E-01 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 1.31E+01 5.4635E-06 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 nfi tempp E -T.S-mu.nbsp +K_p #Iter Step 10 13 -7.569413 -7.701685 -7.701561 7 writing restart file (with schema): ./results/Si_dimer_501.save/ restart : 0.03s CPU 0.03s WALL ( 10 calls) Averaged Physical Quantities accumulated this run ekinc : 0.00000 0.00000 (AU) ekin : 2.49041 2.49041 (AU) epot : -11.83949 -11.83949 (AU) total energy : -7.56930 -7.56930 (AU) temperature : 4.83423 4.83423 (K ) enthalpy : 0.00000 0.00000 (AU) econs : -7.70156 -7.70156 (AU) pressure : -1.38844 -1.38844 (Gpa) volume : 1500.00000 1500.00000 (AU) Called by MAIN_LOOP: initialize : 0.24s CPU 0.25s WALL ( 1 calls) main_loop : 15.87s CPU 16.63s WALL ( 10 calls) cpr_total : 15.90s CPU 16.66s WALL ( 1 calls) Called by INIT_RUN: Called by CPR: cpr_md : 15.90s CPU 16.66s WALL ( 10 calls) move_electro : 15.87s CPU 16.62s WALL ( 10 calls) Called by move_electrons: rhoofr : 2.29s CPU 2.39s WALL ( 3283 calls) vofrho : 12.58s CPU 13.19s WALL ( 3283 calls) dforce : 0.63s CPU 0.66s WALL ( 4532 calls) calphi : 0.00s CPU 0.00s WALL ( 126 calls) newd : 0.01s CPU 0.01s WALL ( 1133 calls) nlfl : 0.00s CPU 0.00s WALL ( 10 calls) Called by ortho: Small boxes: Low-level routines: prefor : 0.00s CPU 0.00s WALL ( 147 calls) nlfq : 0.00s CPU 0.00s WALL ( 10 calls) nlsm1 : 0.03s CPU 0.03s WALL ( 852 calls) nlsm2 : 0.00s CPU 0.00s WALL ( 20 calls) fft : 2.87s CPU 2.99s WALL ( 26274 calls) ffts : 0.67s CPU 0.70s WALL ( 6566 calls) fftw : 1.29s CPU 1.34s WALL ( 22196 calls) fft_scatt_xy : 0.68s CPU 0.71s WALL ( 55036 calls) fft_scatt_yz : 1.37s CPU 1.43s WALL ( 55036 calls) fft_scatt_tg : 0.05s CPU 0.06s WALL ( 22196 calls) betagx : 0.18s CPU 0.18s WALL ( 1 calls) qradx : 0.00s CPU 0.00s WALL ( 1 calls) gram : 0.02s CPU 0.03s WALL ( 243 calls) nlinit : 0.21s CPU 0.22s WALL ( 1 calls) init_dim : 0.00s CPU 0.00s WALL ( 1 calls) newnlinit : 0.00s CPU 0.00s WALL ( 1 calls) from_scratch : 0.00s CPU 0.00s WALL ( 1 calls) strucf : 0.00s CPU 0.00s WALL ( 11 calls) calbec : 0.03s CPU 0.03s WALL ( 852 calls) runcg_uspp : 15.87s CPU 16.62s WALL ( 10 calls) inner_loop : 14.54s CPU 15.22s WALL ( 126 calls) rotate : 0.06s CPU 0.07s WALL ( 3283 calls) calcmt : 0.00s CPU 0.00s WALL ( 242 calls) pc2 : 0.01s CPU 0.01s WALL ( 348 calls) pcdaga2 : 0.01s CPU 0.01s WALL ( 116 calls) xminus1 : 0.00s CPU 0.00s WALL ( 232 calls) emass_p_tpa : 0.00s CPU 0.00s WALL ( 10 calls) CP : 16.20s CPU 16.96s WALL This run was terminated on: 10:46: 0 6Oct2022 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL