Program CP v.6.4.1 starts on 18Feb2022 at 16:10: 3 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 8 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 8 Waiting for input... Reading input from standard input Message from routine system_checkin : degauss is not used in CP Warning: card K_POINTS {AUTOMATIC} ignored Warning: card 12 12 1 0 0 0 ignored Job Title: MD Simulation Atomic Pseudopotentials Parameters ---------------------------------- Reading pseudopotential for specie # 1 from file : ./C.pbe-mt_fhi.UPF file type is UPF v.2 file C.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized Main Simulation Parameters (from input) --------------------------------------- Restart Mode = -1 from_scratch Number of MD Steps = 50 Print out every 1 MD Steps Reads from unit = 50 Writes to unit = 50 MD Simulation time step = 5.00 Electronic fictitious mass (emass) = 400.00 emass cut-off = 3.00 Simulation Cell Parameters (from input) external pressure = 0.00 [KBar] wmass (calculated) = 29947.63 [AU] initial cell from CELL_PARAMETERS card 1.00000000 -0.00000000 0.00000000 -0.50000000 0.86602540 0.00000000 0.00000000 0.00000000 2.03358922 ibrav = 0 alat = 13.93884859 a1 = 13.93884859 -0.00000000 0.00000000 a2 = -6.96942429 12.07139698 0.00000000 a3 = 0.00000000 0.00000000 28.34589225 b1 = 0.07174194 0.04142023 -0.00000000 b2 = 0.00000000 0.08284045 -0.00000000 b3 = -0.00000000 -0.00000000 0.03527848 omega = 4769.51880073 Energy Cut-offs --------------- Ecutwfc = 130.0 Ry, Ecutrho = 520.0 Ry, Ecuts = 520.0 Ry Gcutwfc = 25.3 , Gcutrho = 50.6 Gcuts = 50.6 NOTA BENE: refg, mmx = 0.050000 12480 Eigenvalues calculated without the kinetic term contribution Orthog. with lagrange multipliers : eps = 0.10E-08, max = 300 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= 72, of States = 36 Occupation numbers : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 Exchange and correlations functionals ------------------------------------- Exchange-correlation = PBE ( 1 4 3 4 0 0) Ions Simulation Parameters -------------------------- Ions are allowed to move Ions dynamics with newton equations the temperature is computed for 54 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 = 18 mass = 21894.17 (a.u.), 12.01 (amu) rcmax = 1.00 (a.u.) 1.161571 0.670633 14.172946 -1.161571 4.694432 14.172946 -3.484712 8.718231 14.172946 5.807854 0.670633 14.172946 3.484712 4.694432 14.172946 1.161571 8.718231 14.172946 10.454136 0.670633 14.172946 8.130995 4.694432 14.172946 5.807854 8.718231 14.172946 1.161571 3.353166 14.172946 -1.161571 7.376965 14.172946 -3.484712 11.400764 14.172946 5.807854 3.353166 14.172946 3.484712 7.376965 14.172946 1.161571 11.400764 14.172946 10.454136 3.353166 14.172946 8.130995 7.376965 14.172946 5.807854 11.400764 14.172946 Ionic position read from input file All atoms are allowed to move Ionic temperature control via nose thermostat ion dynamics with nose` temperature control: temperature required = 300.00000 (kelvin) NH chain length = 1 active degrees of freedom = 54 time steps per nose osc. = 8268 nose` frequency(es) = 1.000 the requested type of NH chains is 0 total number of thermostats used 1 0 0 ionic degrees of freedom for each chain 54 nose` mass(es) for chain 1 = ********** atom i (in sorted order) is assigned to this thermostat : 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 13.9388 -0.0000 0.0000 1.0000 0.5774 -0.0000 2 -6.9694 12.0714 0.0000 0.0000 1.1547 -0.0000 3 0.0000 0.0000 28.3459 -0.0000 -0.0000 0.4917 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 869 869 215 119405 119405 14928 Max 872 872 218 119420 119420 14950 Sum 6961 6961 1735 955273 955273 119521 Real Mesh --------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 108 108 216 108 108 27 1 1 8 Array leading dimensions ( nr1x, nr2x, nr3x ) = 108 108 216 Local number of cell to store the grid ( nrxx ) = 314928 Number of x-y planes for each processors: | 108, 27 | 108, 27 | 108, 27 | 108, 27 | 108, 27 | 108, 27 | 108, 27 | 108, 27 | Smooth Real Mesh ---------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 108 108 216 108 108 27 1 1 8 Array leading dimensions ( nr1x, nr2x, nr3x ) = 108 108 216 Local number of cell to store the grid ( nrxx ) = 314928 Number of x-y planes for each processors: | 108, 27 | 108, 27 | 108, 27 | 108, 27 | 108, 27 | 108, 27 | 108, 27 | 108, 27 | Reciprocal Space Mesh --------------------- Large Mesh Global(ngm_g) MinLocal MaxLocal Average 477637 59703 59710 59704.62 Smooth Mesh Global(ngms_g) MinLocal MaxLocal Average 477637 59703 59710 59704.62 Wave function Mesh Global(ngw_g) MinLocal MaxLocal Average 59761 7464 7475 7470.12 System geometry initialization ------------------------------ ibrav = 0 cell parameters read from input file Matrix Multiplication Performances ortho mmul, time for parallel driver = 0.00003 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= 1 3 indv= 2 ang. mom= 1 4 indv= 2 ang. mom= 1 5 indv= 3 ang. mom= 3 6 indv= 3 ang. mom= 3 7 indv= 3 ang. mom= 3 8 indv= 3 ang. mom= 3 9 indv= 3 ang. mom= 3 10 indv= 3 ang. mom= 3 11 indv= 3 ang. mom= 3 dion 0.6533 0.0000 0.0000 0.0000 -1.9285 0.0000 0.0000 0.0000-493.0700 Cell parameters from input file are used in electron mass preconditioning init_tpiba2= 0.20319169 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 = 36 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 formf: eself= 114.89538 formf: vps(g=0)= -0.0019550 rhops(g=0)= -0.0007837 formf: vps(g=0)= -0.0019398 rhops(g=0)= -0.0007742 formf: vps(g=0)= -0.0019398 rhops(g=0)= -0.0007742 formf: vps(g=0)= -0.0018953 rhops(g=0)= -0.0007462 formf: vps(g=0)= -0.0018953 rhops(g=0)= -0.0007462 formf: sum_g vps(g)= -1.4735304 sum_g rhops(g)= -0.3595936 Delta V(G=0): 0.047425Ry, 1.290499eV from rhoofr: total integrated electronic density in g-space = 72.000000 in r-space = 72.000000 Total Electronic Pressure (GPa) 1409.40104 0 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1 196.755549012382005 0.0 3.62 298.351493287179 298.351493287179 298.351802549862 495.107351564051 0.0000 0.0000 -0.0000 0.0000 2 385.373773443193159 0.0 38.72 89.904945175355 89.904945175355 89.908255992141 475.282029435706 0.0000 0.0000 -0.0000 -0.0000 3 403.044101853318239 0.0 95.96 87.513944559374 87.513944559374 87.522149099896 490.566250946858 0.0000 0.0000 -0.0000 -0.0000 4 373.109567925901672 0.0 132.40 123.797129306614 123.797129306614 123.808450175871 496.918018080823 0.0000 0.0000 -0.0000 -0.0000 5 333.935107251375939 0.0 161.00 162.951145988125 162.951145988125 162.964912116012 496.900019323820 0.0000 0.0000 -0.0000 -0.0000 6 292.287429054102972 0.0 193.33 216.425995799000 216.425995799000 216.442526627193 508.729955606414 0.0000 0.0000 -0.0000 -0.0000 7 308.061059722766004 0.0 223.78 186.049630847849 186.049630847849 186.068765024732 494.129824632169 0.0000 0.0000 -0.0000 -0.0000 8 342.304190700913523 0.0 250.12 144.931183928608 144.931183928608 144.952570430727 487.256760967448 0.0000 0.0000 -0.0000 -0.0000 9 349.822992821917637 0.0 272.45 142.287148577281 142.287148577281 142.310443840692 492.133436442430 0.0000 0.0000 -0.0000 -0.0000 * Physical Quantities at step: 10 from rhoofr: total integrated electronic density in g-space = 72.000000 in r-space = 72.000000 Total Electronic Pressure (GPa) 706.32790 10 Pressure of Nuclei (GPa) 0.10426 10 Pressure Total (GPa) 706.43216 10 total energy = 140.36855826974 Hartree a.u. kinetic energy = 187.14613 Hartree a.u. electrostatic energy = 2.92857 Hartree a.u. esr = 1.17791 Hartree a.u. eself = 114.89538 Hartree a.u. pseudopotential energy = -25.67477 Hartree a.u. n-l pseudopotential energy = -3.04397 Hartree a.u. exchange-correlation energy = -20.98739 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -208.40 -198.21 -194.95 -193.17 -189.61 -185.05 -184.47 -181.39 -174.38 -173.14 -170.79 -167.55 -160.39 -157.85 -156.26 -153.74 -146.89 -146.02 -143.76 -141.57 -136.79 -134.42 -132.66 -128.36 -125.84 -124.42 -114.69 -112.19 -108.45 -102.62 -101.01 -96.81 -92.53 -82.96 -73.48 -70.59 CELL_PARAMETERS 13.93884859 -6.96942429 0.00000000 -0.00000000 12.07139698 0.00000000 0.00000000 0.00000000 28.34589225 System Density [g/cm^3] : 0.5079497526 System Volume [A.U.^3] : 4769.5188007306 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 1156.96458498 -2.35468971 -1.82872648 -2.35468971 1125.50445382 -3.73130984 -1.82872649 -3.73130982 -163.17256169 ATOMIC_POSITIONS C 0.11493532555150E+01 0.66429748738524E+00 0.14175507057635E+02 C -0.11766274678418E+01 0.46936589422283E+01 0.14176635548868E+02 C -0.34882325370186E+01 0.87165040192160E+01 0.14171323343167E+02 C 0.58079804929139E+01 0.66048401073289E+00 0.14172999423864E+02 C 0.34788799657931E+01 0.46944735966422E+01 0.14173437023796E+02 C 0.11595435365363E+01 0.87230744846166E+01 0.14173639597350E+02 C 0.10461313010928E+02 0.67371574979467E+00 0.14179985952524E+02 C 0.81422546743530E+01 0.47037978320912E+01 0.14174813880558E+02 C 0.58167952536034E+01 0.87295572646842E+01 0.14172284454040E+02 C 0.11526290493800E+01 0.33418397181908E+01 0.14173607794353E+02 C -0.11728303713697E+01 0.73675991507838E+01 0.14171078367834E+02 C -0.34918887079447E+01 0.11397681233080E+02 0.14165906295869E+02 C 0.58098807664470E+01 0.33483224982584E+01 0.14172252651042E+02 C 0.34905443371903E+01 0.73769233862328E+01 0.14172455224596E+02 C 0.11614438100695E+01 0.11410912972142E+02 0.14172892824528E+02 C 0.10457656840002E+02 0.33548929636589E+01 0.14174568905225E+02 C 0.81460517708252E+01 0.73777380406467E+01 0.14169256699525E+02 C 0.58200710474683E+01 0.11407099495490E+02 0.14170385190758E+02 ATOMIC_VELOCITIES C -0.31681057907351E-03 -0.30133072133039E-03 0.50981244343993E-04 C -0.46095303707429E-03 0.15356263467100E-03 0.15599618063905E-03 C -0.12121867189288E-03 0.30257504122858E-04 0.30564808827968E-04 C 0.13616306948746E-03 -0.31899735838991E-03 -0.11266339801108E-03 C -0.13431113611547E-03 0.12693367898701E-03 0.65502293671326E-04 C -0.12175480512757E-03 0.91510487770144E-04 -0.93564495991368E-05 C 0.21489690876032E-03 0.17852012735034E-03 0.31359676553185E-03 C 0.21684287366862E-03 0.19418251767484E-03 0.17818641470579E-03 C 0.30096878507064E-03 0.30565201716788E-03 0.57638915427589E-04 C -0.30096878507002E-03 -0.30565201716815E-03 -0.57638915428533E-04 C -0.21684287366800E-03 -0.19418251767491E-03 -0.17818641470437E-03 C -0.21489690875978E-03 -0.17852012735055E-03 -0.31359676552996E-03 C 0.12175480512839E-03 -0.91510487770345E-04 0.93564495994515E-05 C 0.13431113611567E-03 -0.12693367898681E-03 -0.65502293670854E-04 C -0.13616306948702E-03 0.31899735838955E-03 0.11266339801123E-03 C 0.12121867189286E-03 -0.30257504122925E-04 -0.30564808827653E-04 C 0.46095303707499E-03 -0.15356263467120E-03 -0.15599618063889E-03 C 0.31681057907422E-03 0.30133072133044E-03 -0.50981244342105E-04 Forces acting on atoms (au): C 0.35029822522203E-01 -0.28736109617200E+00 -0.18313069731153E+00 C 0.70195900684868E-01 0.30518073881537E+00 0.78449850095720E-01 C -0.88751247807813E-01 0.12994737053958E+00 0.16926826032179E+00 C 0.17918089763219E+00 0.54269562620504E-01 -0.22684573840092E+00 C 0.15551288876781E+00 0.19434596939692E+00 0.76044549463323E-01 C -0.13287417530082E+00 -0.19043080059123E+00 -0.82965300492829E-01 C 0.24372116484291E+00 0.71839535521825E-01 -0.50501160558160E-01 C -0.18605542741408E+00 -0.19516725642502E+00 0.28049852337100E+00 C 0.75750637363333E-01 -0.76231673985287E-01 0.15406959838954E+00 C -0.75750637363426E-01 0.76231673985325E-01 -0.15406959838954E+00 C 0.18605542741405E+00 0.19516725642504E+00 -0.28049852337116E+00 C -0.24372116484297E+00 -0.71839535521829E-01 0.50501160557863E-01 C 0.13287417530075E+00 0.19043080059124E+00 0.82965300492784E-01 C -0.15551288876774E+00 -0.19434596939699E+00 -0.76044549463452E-01 C -0.17918089763220E+00 -0.54269562620484E-01 0.22684573840076E+00 C 0.88751247807842E-01 -0.12994737053954E+00 -0.16926826032181E+00 C -0.70195900684876E-01 -0.30518073881541E+00 -0.78449850095750E-01 C -0.35029822522254E-01 0.28736109617199E+00 0.18313069731129E+00 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 2.93E+02 1.2860E-04 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 10 349.263816176999512 0.0 293.35 140.368558269739 140.368558269739 140.393640786086 489.657456681029 0.0000 0.0000 -0.0000 -0.0000 writing restart file (with schema): ./tmp/g33_50.save/ restart : 0.18s CPU 0.37s WALL ( 1 calls) 11 337.277222900448749 0.0 315.91 155.630883420715 155.630883420715 155.657894970943 492.935117522392 0.0000 0.0000 -0.0000 -0.0000 12 320.219020828075372 0.0 339.12 177.634777066262 177.634777066262 177.663773355058 497.882793763039 0.0000 0.0000 -0.0000 -0.0000 13 321.856972090352883 0.0 359.79 170.953682116974 170.953682116974 170.984445396000 492.841416992668 0.0000 0.0000 -0.0000 -0.0000 14 332.074641092508557 0.0 374.34 158.713670328597 158.713670328597 158.745678080408 490.820318605539 0.0000 0.0000 -0.0000 -0.0000 15 341.659895283023161 0.0 383.54 148.466668602458 148.466668602458 148.499462884986 490.159357529179 0.0000 0.0000 -0.0000 -0.0000 16 346.082061763343745 0.0 392.93 142.156454817790 142.156454817790 142.190051790596 488.272112847248 0.0000 0.0000 -0.0000 -0.0000 17 335.559972043734888 0.0 410.43 156.084244289746 156.084244289746 156.119337655834 491.679308928846 0.0000 0.0000 -0.0000 -0.0000 18 323.709059801416515 0.0 443.62 169.383256802538 169.383256802538 169.421187731134 493.130246701613 0.0000 0.0000 -0.0000 -0.0000 19 323.164737954484167 0.0 490.00 167.957980281207 167.957980281207 167.999877429798 491.164614498685 0.0000 0.0000 -0.0000 -0.0000 * Physical Quantities at step: 20 from rhoofr: total integrated electronic density in g-space = 72.000000 in r-space = 72.000000 Total Electronic Pressure (GPa) 792.71646 20 Pressure of Nuclei (GPa) 0.19133 20 Pressure Total (GPa) 792.90779 20 total energy = 161.57198464094 Hartree a.u. kinetic energy = 206.67556 Hartree a.u. electrostatic energy = -2.36745 Hartree a.u. esr = 1.18174 Hartree a.u. eself = 114.89538 Hartree a.u. pseudopotential energy = -22.54753 Hartree a.u. n-l pseudopotential energy = 0.69569 Hartree a.u. exchange-correlation energy = -20.88428 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -180.14 -177.49 -171.65 -170.99 -169.33 -167.31 -166.23 -162.39 -158.86 -157.98 -155.75 -152.06 -150.49 -147.49 -145.28 -143.08 -139.74 -137.46 -134.38 -134.08 -131.54 -130.77 -129.85 -129.03 -127.54 -122.13 -121.43 -116.36 -115.80 -113.05 -110.78 -109.89 -106.08 -103.33 -99.87 -95.35 CELL_PARAMETERS 13.93884859 -6.96942429 0.00000000 -0.00000000 12.07139698 0.00000000 0.00000000 0.00000000 28.34589225 System Density [g/cm^3] : 0.5079497526 System Volume [A.U.^3] : 4769.5188007306 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 1196.57133216 2.26958198 9.07597584 2.26958198 1172.47428136 -0.40664012 9.07597584 -0.40664004 9.67775220 ATOMIC_POSITIONS C 0.11326940120412E+01 0.64313283259221E+00 0.14176157560149E+02 C -0.11937787151412E+01 0.47023183936611E+01 0.14184541579803E+02 C -0.34965077010912E+01 0.87233627635740E+01 0.14177266508849E+02 C 0.58192520945884E+01 0.64240565712438E+00 0.14166801644685E+02 C 0.34754624546171E+01 0.47118256980846E+01 0.14175165921987E+02 C 0.11489794237429E+01 0.87266569147570E+01 0.14172908043920E+02 C 0.10480537752590E+02 0.68213514228288E+00 0.14184831808480E+02 C 0.81536766845719E+01 0.47020652985885E+01 0.14188774436619E+02 C 0.58281080051494E+01 0.87464627914655E+01 0.14178184510781E+02 C 0.11413162978340E+01 0.33249341914094E+01 0.14167707737612E+02 C -0.11842523815886E+01 0.73693316842865E+01 0.14157117811774E+02 C -0.35111134496070E+01 0.11389261840592E+02 0.14161060439913E+02 C 0.58204448792404E+01 0.33447400681180E+01 0.14172984204472E+02 C 0.34939618483663E+01 0.73595712847904E+01 0.14170726326405E+02 C 0.11501722083950E+01 0.11428991325751E+02 0.14179090603708E+02 C 0.10465932004074E+02 0.33480342193010E+01 0.14168625739543E+02 C 0.81632030181246E+01 0.73690785892139E+01 0.14161350668589E+02 C 0.58367302909422E+01 0.11428264150283E+02 0.14169734688243E+02 ATOMIC_VELOCITIES C -0.59885931216419E-03 -0.37340298926589E-03 0.24794945337947E-03 C -0.32003144664700E-03 0.97558869654767E-05 0.68627838170051E-04 C -0.11267903862773E-03 0.96497979463870E-04 0.19540030614693E-04 C 0.32482201284749E-03 -0.55449359783304E-03 0.11667319616833E-03 C -0.12351780713760E-03 0.67356484120269E-03 -0.93245657772871E-04 C -0.90696532230034E-04 0.86119901282857E-04 0.24065194773781E-04 C 0.34388995588743E-03 0.99773653196597E-04 -0.14289631087691E-04 C 0.36187742469182E-03 -0.26564279494090E-04 0.19704992003183E-03 C 0.90012739923134E-04 0.41769389867916E-03 0.13618281231537E-03 C -0.90012739923056E-04 -0.41769389867943E-03 -0.13618281231647E-03 C -0.36187742469194E-03 0.26564279494224E-04 -0.19704992003245E-03 C -0.34388995588764E-03 -0.99773653196639E-04 0.14289631088163E-04 C 0.90696532230499E-04 -0.86119901282187E-04 -0.24065194775355E-04 C 0.12351780713686E-03 -0.67356484120209E-03 0.93245657770826E-04 C -0.32482201284804E-03 0.55449359783292E-03 -0.11667319617053E-03 C 0.11267903862717E-03 -0.96497979463736E-04 -0.19540030615480E-04 C 0.32003144664663E-03 -0.97558869655437E-05 -0.68627838170838E-04 C 0.59885931216412E-03 0.37340298926577E-03 -0.24794945337758E-03 Forces acting on atoms (au): C -0.26421727176095E+00 0.74349173665052E-01 0.22562638672477E+00 C -0.50009860015047E-01 -0.77653567938152E-01 -0.45356485422064E-01 C 0.18730099181329E+00 -0.16012592589443E+00 -0.18762433896906E+00 C 0.12785223445117E+00 -0.15717502878380E+00 0.24084571098398E+00 C -0.13515726745716E+00 0.29986600475039E+00 -0.89199127671667E-01 C 0.23558132493163E+00 -0.85584264943803E-01 0.38988198349232E-01 C -0.25154024852252E+00 -0.40325809259789E-01 0.16975464491953E+00 C 0.90409106869024E-01 0.22920218196906E+00 -0.98066479309098E-01 C -0.10094374462041E+00 -0.11983553698261E-01 0.54173428790725E-01 C 0.10094374462012E+00 0.11983553698408E-01 -0.54173428790973E-01 C -0.90409106869161E-01 -0.22920218196880E+00 0.98066479309623E-01 C 0.25154024852261E+00 0.40325809259721E-01 -0.16975464491924E+00 C -0.23558132493167E+00 0.85584264944176E-01 -0.38988198348883E-01 C 0.13515726745737E+00 -0.29986600475022E+00 0.89199127672109E-01 C -0.12785223445131E+00 0.15717502878326E+00 -0.24084571098409E+00 C -0.18730099181324E+00 0.16012592589449E+00 0.18762433896891E+00 C 0.50009860015120E-01 0.77653567938316E-01 0.45356485422114E-01 C 0.26421727176082E+00 -0.74349173665297E-01 -0.22562638672457E+00 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 5.40E+02 8.4824E-04 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 20 329.092373384836264 0.0 540.19 161.571984640939 161.571984640939 161.618173218742 490.710545673865 0.0000 0.0000 -0.0000 -0.0000 writing restart file (with schema): ./tmp/g33_50.save/ restart : 0.32s CPU 0.65s WALL ( 2 calls) 21 335.885526554877742 0.0 586.78 152.609401459216 152.609401459216 152.659573852456 488.545099451657 0.0000 0.0000 -0.0000 -0.0000 22 335.466693074242926 0.0 621.01 153.041150804594 153.041150804594 153.094249498514 488.560941617645 0.0000 0.0000 0.0000 -0.0000 23 328.001255031665210 0.0 637.51 162.736690775509 162.736690775509 162.791200537733 490.792454647899 0.0000 0.0000 0.0000 -0.0000 24 324.576401044972158 0.0 636.58 166.271534718040 166.271534718040 166.325965070775 490.902365263426 0.0000 0.0000 0.0000 -0.0000 25 326.454360583240828 0.0 619.01 163.934420006107 163.934420006107 163.987347424589 490.441707258235 0.0000 0.0000 0.0000 -0.0000 26 330.644371059729792 0.0 590.61 159.708809119232 159.708809119232 159.759308838307 490.403679279034 0.0000 0.0000 0.0000 -0.0000 27 335.844921699509428 0.0 560.58 153.035021014265 153.035021014265 153.082953222403 488.927874454725 0.0000 0.0000 0.0000 -0.0000 28 335.404843213640561 0.0 536.69 153.312030680084 153.312030680084 153.357920254155 488.762763168924 0.0000 0.0000 0.0000 -0.0000 29 329.561634885640387 0.0 522.54 160.647274889865 160.647274889865 160.691954211866 490.253588981848 0.0000 0.0000 0.0000 -0.0000 * Physical Quantities at step: 30 from rhoofr: total integrated electronic density in g-space = 72.000000 in r-space = 72.000000 Total Electronic Pressure (GPa) 845.02948 30 Pressure of Nuclei (GPa) 0.18156 30 Pressure Total (GPa) 845.21104 30 total energy = 164.52267042091 Hartree a.u. kinetic energy = 225.09157 Hartree a.u. electrostatic energy = -8.36994 Hartree a.u. esr = 1.19400 Hartree a.u. eself = 114.89538 Hartree a.u. pseudopotential energy = -28.57768 Hartree a.u. n-l pseudopotential energy = -1.45518 Hartree a.u. exchange-correlation energy = -22.16609 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -177.35 -171.65 -168.84 -168.00 -163.35 -162.05 -161.08 -159.49 -157.15 -156.23 -153.71 -152.37 -149.92 -147.89 -145.57 -143.43 -140.27 -138.92 -136.61 -133.69 -133.06 -130.68 -129.81 -127.85 -126.85 -123.90 -122.55 -120.04 -118.77 -115.27 -112.00 -109.45 -107.11 -104.31 -101.79 -91.94 CELL_PARAMETERS 13.93884859 -6.96942429 0.00000000 -0.00000000 12.07139698 0.00000000 0.00000000 0.00000000 28.34589225 System Density [g/cm^3] : 0.5079497526 System Volume [A.U.^3] : 4769.5188007306 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 1200.50118879 -1.95888032 -0.65902240 -1.95888032 1181.97421193 0.34216691 -0.65902242 0.34216715 153.15772723 ATOMIC_POSITIONS C 0.11044352872587E+01 0.62148468629446E+00 0.14181909846377E+02 C -0.12098412598447E+01 0.46988174466164E+01 0.14191818129710E+02 C -0.34910135411126E+01 0.87278162622938E+01 0.14176320600121E+02 C 0.58422308884424E+01 0.61753784610298E+00 0.14174962691521E+02 C 0.34615891646016E+01 0.47446690227966E+01 0.14171064905203E+02 C 0.11523109829265E+01 0.87293725039978E+01 0.14173567810847E+02 C 0.10495929523567E+02 0.68178191292011E+00 0.14194775825932E+02 C 0.81672182851634E+01 0.47022184367542E+01 0.14199391852523E+02 C 0.58286380211376E+01 0.87653967976238E+01 0.14188790364175E+02 C 0.11407862818458E+01 0.33060001852512E+01 0.14157101884218E+02 C -0.11977939821800E+01 0.73691785461208E+01 0.14146500395870E+02 C -0.35265052205833E+01 0.11389615069955E+02 0.14151116422461E+02 C 0.58171133200568E+01 0.33420244788772E+01 0.14172324437545E+02 C 0.35078351383817E+01 0.73267279600784E+01 0.14174827343190E+02 C 0.11271934145410E+01 0.11453859136772E+02 0.14170929556871E+02 C 0.10460437844096E+02 0.33435807205811E+01 0.14169571648272E+02 C 0.81792655628280E+01 0.73725795362586E+01 0.14154074118682E+02 C 0.58649890157247E+01 0.11449912296580E+02 0.14163982402016E+02 ATOMIC_VELOCITIES C -0.43877142439122E-03 -0.56216130236326E-03 -0.19906552083676E-03 C -0.25247309038618E-03 -0.14793204105129E-03 0.30236808364753E-03 C 0.17347237016627E-03 0.18621750596914E-03 0.73124891707327E-04 C 0.44343228247061E-03 -0.24007774595107E-03 0.70798135541666E-04 C -0.34958374336280E-03 0.36213532518117E-03 0.25488405194616E-04 C 0.58270970835013E-04 0.76146324866346E-04 -0.11480517500973E-03 C 0.55137338248996E-03 -0.78648984775815E-04 0.32607175508165E-03 C -0.19646622762622E-05 -0.17435951674659E-03 0.29894977925341E-03 C -0.63165695526076E-04 0.31396938013966E-03 0.18201182805017E-03 C 0.63165695527004E-04 -0.31396938014227E-03 -0.18201182805332E-03 C 0.19646622772681E-05 0.17435951675094E-03 -0.29894977925278E-03 C -0.55137338249375E-03 0.78648984772532E-04 -0.32607175507945E-03 C -0.58270970837644E-04 -0.76146324866480E-04 0.11480517500957E-03 C 0.34958374336315E-03 -0.36213532517909E-03 -0.25488405192570E-04 C -0.44343228246698E-03 0.24007774594987E-03 -0.70798135544027E-04 C -0.17347237016244E-03 -0.18621750597082E-03 -0.73124891704338E-04 C 0.25247309038315E-03 0.14793204105685E-03 -0.30236808364706E-03 C 0.43877142438843E-03 0.56216130235811E-03 0.19906552084180E-03 Forces acting on atoms (au): C -0.16228049786106E-01 -0.81579507145164E-01 -0.12913243322705E+00 C 0.18312625585446E+00 0.25338324010343E-01 0.63117916203999E-01 C -0.19226135658756E+00 0.40197850552668E-01 0.13888550846836E+00 C -0.14366999335188E+00 0.25289114956521E+00 -0.14763572472936E+00 C 0.62008714831602E-01 -0.32830332720360E+00 0.12605578377775E+00 C -0.98512189373302E-01 0.38140217803098E-01 -0.17896766282734E+00 C 0.25870874140189E+00 0.12896736055875E+00 -0.75239831035407E-02 C -0.25853363401120E+00 -0.14664086910719E+00 0.98824482074945E-01 C -0.79350737282442E-01 -0.93707223754123E-01 -0.13952042959094E+00 C 0.79350737284249E-01 0.93707223750264E-01 0.13952042958079E+00 C 0.25853363401306E+00 0.14664086911172E+00 -0.98824482081302E-01 C -0.25870874140627E+00 -0.12896736056522E+00 0.75239830971421E-02 C 0.98512189372141E-01 -0.38140217807632E-01 0.17896766282014E+00 C -0.62008714832546E-01 0.32830332721063E+00 -0.12605578378114E+00 C 0.14366999335903E+00 -0.25289114956312E+00 0.14763572471653E+00 C 0.19226135659425E+00 -0.40197850555890E-01 -0.13888550847462E+00 C -0.18312625585710E+00 -0.25338324004134E-01 -0.63117916210250E-01 C 0.16228049782995E-01 0.81579507135806E-01 0.12913243322405E+00 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 5.13E+02 2.5792E-03 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 30 325.827713324374201 0.0 512.89 164.522670420906 164.522670420906 164.566524241993 490.394237648812 0.0000 0.0000 0.0000 -0.0000 writing restart file (with schema): ./tmp/g33_50.save/ restart : 0.45s CPU 0.94s WALL ( 3 calls) 31 325.450076617726722 0.0 499.36 164.458313671091 164.458313671091 164.501010956201 489.951087867743 0.0000 0.0000 0.0000 -0.0000 32 326.646196723211858 0.0 478.92 163.540766913139 163.540766913139 163.581716236438 490.227913473744 0.0000 0.0000 0.0000 -0.0000 33 330.285474080016343 0.0 453.59 159.337215105065 159.337215105065 159.375999083267 489.661473901060 0.0000 0.0000 0.0000 0.0000 34 334.678583830628668 0.0 425.61 153.922665485276 153.922665485276 153.959056910420 488.637641700836 0.0000 0.0000 0.0000 0.0000 35 333.572822649180125 0.0 399.53 154.886435219408 154.886435219408 154.920596250079 488.493420075964 0.0000 0.0000 0.0000 0.0000 36 325.956133972444036 0.0 382.92 164.265937846032 164.265937846032 164.298678646298 490.254814007601 0.0000 0.0000 0.0000 0.0000 37 322.006895789722137 0.0 377.19 169.124213799806 169.124213799806 169.156464731430 491.163362121336 0.0000 0.0000 0.0000 0.0000 38 326.255268660467436 0.0 379.88 162.786026707079 162.786026707079 162.818507628178 489.073778104146 0.0000 0.0000 0.0000 0.0000 39 329.804526734712852 0.0 392.38 158.944753015823 158.944753015823 158.978303088998 488.782831863961 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 40 from rhoofr: total integrated electronic density in g-space = 72.000000 in r-space = 72.000000 Total Electronic Pressure (GPa) 829.44508 40 Pressure of Nuclei (GPa) 0.14666 40 Pressure Total (GPa) 829.59175 40 total energy = 160.15315622305 Hartree a.u. kinetic energy = 221.30261 Hartree a.u. electrostatic energy = -9.59607 Hartree a.u. esr = 1.20895 Hartree a.u. eself = 114.89538 Hartree a.u. pseudopotential energy = -28.98274 Hartree a.u. n-l pseudopotential energy = 0.18557 Hartree a.u. exchange-correlation energy = -22.75622 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -174.88 -173.30 -168.60 -163.82 -160.57 -160.07 -158.53 -157.26 -156.19 -152.17 -150.82 -147.31 -146.98 -143.99 -143.31 -140.06 -137.51 -135.37 -134.23 -131.27 -129.82 -126.89 -124.47 -122.58 -121.94 -119.55 -115.30 -113.06 -111.66 -107.64 -105.80 -105.14 -102.40 -99.67 -98.27 -97.52 CELL_PARAMETERS 13.93884859 -6.96942429 0.00000000 -0.00000000 12.07139698 0.00000000 0.00000000 0.00000000 28.34589225 System Density [g/cm^3] : 0.5079497526 System Volume [A.U.^3] : 4769.5188007306 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 1162.70151478 1.44609223 1.92530788 1.44609223 1150.44113045 -0.55710507 1.92530762 -0.55710495 175.63259035 ATOMIC_POSITIONS C 0.10834067586475E+01 0.59963581331561E+00 0.14180092874086E+02 C -0.12133182702997E+01 0.47021754245811E+01 0.14204598637558E+02 C -0.34908360822313E+01 0.87365248578692E+01 0.14186551384807E+02 C 0.58656654881535E+01 0.60654618518323E+00 0.14173484460107E+02 C 0.34577919514187E+01 0.47635969220532E+01 0.14174863855083E+02 C 0.11551663936641E+01 0.87358960077065E+01 0.14169291407263E+02 C 0.10518148069789E+02 0.68713725002303E+00 0.14207885836863E+02 C 0.81613010972378E+01 0.46973676795227E+01 0.14215888527958E+02 C 0.58237190792083E+01 0.87782314181725E+01 0.14194328941707E+02 C 0.11457052237737E+01 0.32931655647029E+01 0.14151563306685E+02 C -0.11918767942546E+01 0.73740293033522E+01 0.14130003720435E+02 C -0.35487237668060E+01 0.11384259732851E+02 0.14138006411529E+02 C 0.58142579093197E+01 0.33355009751684E+01 0.14176600841130E+02 C 0.35116323515643E+01 0.73078000608237E+01 0.14171028393309E+02 C 0.11037588148312E+01 0.11464850797692E+02 0.14172407788286E+02 C 0.10460260385216E+02 0.33348721250054E+01 0.14159340863586E+02 C 0.81827425732834E+01 0.73692215582941E+01 0.14141293610834E+02 C 0.58860175443345E+01 0.11471761169558E+02 0.14165799374307E+02 ATOMIC_VELOCITIES C -0.22095926867842E-03 -0.22329867278118E-03 0.17440899679554E-03 C -0.22077931310845E-04 0.26146182689990E-03 0.27319240682322E-03 C 0.28506329071493E-05 0.19016929076637E-03 0.31249261323112E-03 C 0.47668045867821E-03 -0.39446968263161E-03 0.78880825224456E-04 C 0.17214645739351E-03 0.56794541340530E-03 0.25929224453918E-04 C 0.25384614298909E-03 0.25523917223824E-03 0.84875201911159E-04 C 0.14775828331591E-03 0.16782026280839E-04 0.22462343438399E-03 C -0.57199241058060E-04 0.56442585106895E-04 0.36357441780807E-03 C -0.11071263732694E-04 0.28951786127818E-03 0.20691195671740E-03 C 0.11071263604095E-04 -0.28951786124246E-03 -0.20691195677609E-03 C 0.57199241031365E-04 -0.56442585147838E-04 -0.36357441782522E-03 C -0.14775828329688E-03 -0.16782026321849E-04 -0.22462343438477E-03 C -0.25384614296119E-03 -0.25523917221002E-03 -0.84875201894637E-04 C -0.17214645741274E-03 -0.56794541325594E-03 -0.25929224500966E-04 C -0.47668045863756E-03 0.39446968253721E-03 -0.78880825177408E-04 C -0.28506328011633E-05 -0.19016929078185E-03 -0.31249261320641E-03 C 0.22077931379613E-04 -0.26146182687933E-03 -0.27319240682197E-03 C 0.22095926859195E-03 0.22329867273890E-03 -0.17440899675605E-03 Forces acting on atoms (au): C 0.34648251421889E+00 0.57291682791118E-01 0.19318177670095E-01 C 0.14540677764375E-01 -0.22617025107797E-01 0.14910770624400E+00 C 0.86598872998054E-01 0.18045247311489E+00 0.59245037276166E-01 C -0.14707411063469E+00 -0.99685811741250E-01 0.26167544325472E+00 C 0.36735171929728E-01 0.54237990250534E-01 -0.75537471508230E-01 C 0.33722961470197E+00 0.16022127309232E+00 0.11795268264356E+00 C -0.11574425087991E+00 -0.37604606270038E+00 0.83474187868470E-02 C 0.42913327211955E-01 0.47905804138332E-01 0.10094959884872E+00 C 0.20019981464064E+00 0.86421100020953E-01 0.19126404844567E+00 C -0.20019981479901E+00 -0.86421099974770E-01 -0.19126404859310E+00 C -0.42913327238392E-01 -0.47905804279803E-01 -0.10094959890031E+00 C 0.11574425101535E+00 0.37604606256763E+00 -0.83474188061389E-02 C -0.33722961469581E+00 -0.16022127290886E+00 -0.11795268266573E+00 C -0.36735171939944E-01 -0.54237990035699E-01 0.75537471411352E-01 C 0.14707411063487E+00 0.99685811296957E-01 -0.26167544316158E+00 C -0.86598872897070E-01 -0.18045247313966E+00 -0.59245037259419E-01 C -0.14540677618308E-01 0.22617025261810E-01 -0.14910770622836E+00 C -0.34648251436303E+00 -0.57291682820730E-01 -0.19318177707590E-01 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 4.16E+02 4.6108E-03 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 40 329.943549830105837 0.0 415.61 160.153156223046 160.153156223046 160.188692455706 490.132244567407 0.0000 0.0000 0.0000 0.0000 writing restart file (with schema): ./tmp/g33_50.save/ restart : 0.73s CPU 1.49s WALL ( 4 calls) 41 331.346900061212409 0.0 445.32 157.307075133695 157.307075133695 157.345151718080 488.692054326288 0.0000 0.0000 0.0000 0.0000 42 330.122035617797792 0.0 475.64 158.587455361873 158.587455361873 158.628124283307 488.750162743051 0.0000 0.0000 0.0000 0.0000 43 324.910053343089373 0.0 503.74 165.449483211384 165.449483211384 165.492554898301 490.402611411158 0.0000 0.0000 0.0000 0.0000 44 324.015639918379975 0.0 525.74 166.383021591227 166.383021591227 166.427974079351 490.443617529314 0.0000 0.0000 0.0000 0.0000 45 327.581567221578780 0.0 537.34 161.537569938255 161.537569938255 161.583514970273 489.165086116718 0.0000 0.0000 0.0000 0.0000 46 330.356623227009663 0.0 540.03 158.628029412761 158.628029412761 158.674204330650 489.030831902056 0.0000 0.0000 0.0000 0.0000 47 330.631541779922486 0.0 544.05 158.125956797979 158.125956797979 158.172475593727 488.804022161618 0.0000 0.0000 0.0000 0.0001 48 328.003825853053684 0.0 554.63 161.978382190909 161.978382190909 162.025805393630 490.029636506330 0.0000 0.0000 0.0000 0.0001 49 325.788629942601688 0.0 564.59 164.081828560049 164.081828560049 164.130103340723 489.918739046916 0.0000 0.0000 0.0000 0.0001 * Physical Quantities at step: 50 from rhoofr: total integrated electronic density in g-space = 72.000000 in r-space = 72.000000 Total Electronic Pressure (GPa) 853.50259 50 Pressure of Nuclei (GPa) 0.20049 50 Pressure Total (GPa) 853.70307 50 total energy = 163.43146920743 Hartree a.u. kinetic energy = 229.44706 Hartree a.u. electrostatic energy = -12.51882 Hartree a.u. esr = 1.22191 Hartree a.u. eself = 114.89538 Hartree a.u. pseudopotential energy = -29.73498 Hartree a.u. n-l pseudopotential energy = -0.81498 Hartree a.u. exchange-correlation energy = -22.94681 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -180.09 -173.58 -172.28 -169.52 -167.05 -164.63 -159.41 -158.89 -156.84 -153.95 -153.17 -149.73 -146.29 -145.01 -143.80 -142.22 -141.56 -138.42 -134.33 -133.80 -132.36 -129.32 -128.35 -124.51 -122.38 -120.09 -117.89 -116.72 -111.28 -109.02 -105.39 -103.32 -99.30 -98.59 -94.12 -91.38 CELL_PARAMETERS 13.93884859 -6.96942429 0.00000000 -0.00000000 12.07139698 0.00000000 0.00000000 0.00000000 28.34589225 System Density [g/cm^3] : 0.5079497526 System Volume [A.U.^3] : 4769.5188007306 Center of mass square displacement (a.u.): 0.000000 Total stress (GPa) 1169.64745274 0.06055953 2.28094527 0.06055953 1158.29417203 0.28588838 2.28094522 0.28588903 233.16759855 ATOMIC_POSITIONS C 0.10795286923323E+01 0.58103376848626E+00 0.14183484088957E+02 C -0.12139685800862E+01 0.47075065713971E+01 0.14225638715808E+02 C -0.34868047466365E+01 0.87485187003220E+01 0.14198717401037E+02 C 0.58831009356754E+01 0.58887639715021E+00 0.14184904571714E+02 C 0.34579564859096E+01 0.47889978618593E+01 0.14172044578593E+02 C 0.11732185536518E+01 0.87508769845196E+01 0.14175505866754E+02 C 0.10523470793338E+02 0.67194661509735E+00 0.14224767488663E+02 C 0.81578157757089E+01 0.46998645818837E+01 0.14240658589172E+02 C 0.58244978643541E+01 0.87950552890971E+01 0.14206908563216E+02 C 0.11449264386176E+01 0.32763416937778E+01 0.14138983685163E+02 C -0.11883914727548E+01 0.73715324009577E+01 0.14105233659220E+02 C -0.35540464902726E+01 0.11399450367720E+02 0.14121124759746E+02 C 0.57962057493148E+01 0.33205199984226E+01 0.14170386381623E+02 C 0.35114678170965E+01 0.72823991210490E+01 0.14173847669804E+02 C 0.10863233672955E+01 0.11482520585623E+02 0.14160987676673E+02 C 0.10456229049648E+02 0.33228782825739E+01 0.14147174847361E+02 C 0.81833928830806E+01 0.73638904115376E+01 0.14120253532619E+02 C 0.58898956105779E+01 0.11490363214401E+02 0.14162408159409E+02 ATOMIC_VELOCITIES C -0.11318797326873E-03 -0.45006089899400E-03 0.64358070057224E-04 C 0.22886606676229E-04 -0.87770276355052E-05 0.47243812060482E-03 C 0.13136970476230E-03 0.16365158525102E-03 0.20382285835924E-03 C 0.20960481425207E-03 -0.22513742888002E-03 0.19175908811425E-03 C -0.18302408543150E-03 0.48852131036919E-03 -0.77631075228872E-04 C 0.22666749441941E-03 0.18495105779813E-03 0.13574466640748E-03 C 0.11819195762037E-03 -0.48227665280379E-03 0.55495690960334E-03 C -0.15534106793224E-03 0.71439336947771E-04 0.64697493318970E-03 C -0.17282063813714E-03 0.37003924875222E-03 0.13688765681404E-03 C 0.17282063706966E-03 -0.37003924809244E-03 -0.13688765738742E-03 C 0.15534106489794E-03 -0.71439339260946E-04 -0.64697493313825E-03 C -0.11819195088911E-03 0.48227664825866E-03 -0.55495690845829E-03 C -0.22666749527105E-03 -0.18495105293142E-03 -0.13574466741264E-03 C 0.18302408765905E-03 -0.48852130856107E-03 0.77631076367938E-04 C -0.20960481478684E-03 0.22513742270311E-03 -0.19175908985251E-03 C -0.13136970198651E-03 -0.16365158322223E-03 -0.20382285834540E-03 C -0.22886606637928E-04 0.87770311277165E-05 -0.47243811718479E-03 C 0.11318796698517E-03 0.45006089917393E-03 -0.64358072505768E-04 Forces acting on atoms (au): C 0.16726356916239E-01 0.15877730376613E+00 0.22855019260489E+00 C 0.87502899883758E-01 0.10961483710935E+00 -0.60990585880861E-01 C 0.53793980801841E-01 -0.66136808567838E-01 0.12943892853968E+00 C -0.23504715745727E+00 0.70594711427706E-01 -0.16267671851846E+00 C -0.18197000838115E-01 0.43670447389034E-01 0.12155611411725E+00 C -0.92313987105162E-01 -0.21529132152086E+00 0.18811484498997E-02 C -0.16343461572623E-01 -0.82526229222138E-01 0.23258201027050E+00 C -0.10365872449076E+00 0.70696005413280E-01 0.75972406295912E-01 C -0.15307654252235E+00 0.16172834978342E-02 -0.65287850720831E-01 C 0.15307653816079E+00 -0.16172816476036E-02 0.65287849492511E-01 C 0.10365871615845E+00 -0.70696008283710E-01 -0.75972407140051E-01 C 0.16343467755116E-01 0.82526223906134E-01 -0.23258201009275E+00 C 0.92313986167150E-01 0.21529132907125E+00 -0.18811491830600E-02 C 0.18197003125295E-01 -0.43670445188151E-01 -0.12155611133705E+00 C 0.23504715658821E+00 -0.70594718738365E-01 0.16267671289609E+00 C -0.53793975446328E-01 0.66136812760820E-01 -0.12943892997037E+00 C -0.87502902355949E-01 -0.10961483416203E+00 0.60990591622671E-01 C -0.16726365666270E-01 -0.15877730734856E+00 -0.22855019607208E+00 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 5.71E+02 7.2962E-03 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 50 326.042335141348133 0.0 571.10 163.431469207433 163.431469207433 163.480300965747 489.522642406740 0.0000 0.0000 0.0000 0.0001 writing restart file (with schema): ./tmp/g33_50.save/ restart : 0.93s CPU 1.90s WALL ( 5 calls) Averaged Physical Quantities accumulated this run ekinc : 330.31440 330.31440 (AU) ekin : 208.13077 208.13077 (AU) epot : -47.45292 -47.45292 (AU) total energy : 160.35767 160.35767 (AU) temperature : 420.11934 420.11934 (K ) enthalpy : 160.35767 160.35767 (AU) econs : 160.39359 160.39359 (AU) pressure : 796.29749 796.29749 (Gpa) volume : 4769.51880 4769.51880 (AU) Called by MAIN_LOOP: initialize : 21.92s CPU 22.40s WALL ( 1 calls) main_loop : 537.92s CPU 547.83s WALL ( 50 calls) cpr_total : 538.91s CPU 549.80s WALL ( 1 calls) Called by INIT_RUN: Called by CPR: cpr_md : 538.91s CPU 549.80s WALL ( 50 calls) move_electro : 348.06s CPU 356.71s WALL ( 50 calls) Called by move_electrons: rhoofr : 79.00s CPU 81.63s WALL ( 51 calls) vofrho : 79.31s CPU 82.19s WALL ( 51 calls) dforce : 146.94s CPU 149.63s WALL ( 918 calls) calphi : 0.76s CPU 0.86s WALL ( 51 calls) nlfl : 0.10s CPU 0.11s WALL ( 51 calls) Called by ortho: ortho_iter : 0.35s CPU 0.35s WALL ( 51 calls) rsg : 0.02s CPU 0.02s WALL ( 51 calls) rhoset : 6.59s CPU 6.63s WALL ( 51 calls) sigset : 5.92s CPU 5.94s WALL ( 51 calls) tauset : 5.92s CPU 5.96s WALL ( 51 calls) ortho : 18.82s CPU 18.91s WALL ( 51 calls) updatc : 5.64s CPU 5.67s WALL ( 51 calls) Small boxes: Low-level routines: prefor : 9.62s CPU 9.92s WALL ( 201 calls) nlfq : 46.97s CPU 47.33s WALL ( 51 calls) nlsm1 : 15.88s CPU 16.01s WALL ( 52 calls) nlsm2 : 46.95s CPU 47.31s WALL ( 51 calls) fft : 42.16s CPU 44.04s WALL ( 413 calls) ffts : 10.52s CPU 11.04s WALL ( 102 calls) fftw : 134.81s CPU 137.84s WALL ( 2754 calls) fft_scatt_xy : 30.52s CPU 30.87s WALL ( 3269 calls) fft_scatt_yz : 51.77s CPU 55.76s WALL ( 3269 calls) fft_scatt_tg : 2.47s CPU 2.53s WALL ( 2754 calls) betagx : 4.32s CPU 4.33s WALL ( 1 calls) qradx : 0.00s CPU 0.01s WALL ( 1 calls) gram : 0.18s CPU 0.18s WALL ( 1 calls) nlinit : 4.98s CPU 5.04s WALL ( 1 calls) init_dim : 0.41s CPU 0.44s WALL ( 1 calls) newnlinit : 0.23s CPU 0.27s WALL ( 1 calls) from_scratch : 16.51s CPU 16.87s WALL ( 1 calls) strucf : 0.25s CPU 0.29s WALL ( 51 calls) calbec : 15.88s CPU 16.01s WALL ( 52 calls) CP : 9m20.91s CPU 9m32.29s WALL This run was terminated on: 16:19:35 18Feb2022 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=