Program CP v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:38:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial multi-threaded version, running on 4 processor cores Dumping input parameters Reading input from si-vbc-lda-3.in Job Title: Silicon vbc Atomic Pseudopotentials Parameters ---------------------------------- Reading pseudopotential for specie # 1 from file : /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/Si.pz-vbc.UPF file type is UPF v.1 Main Simulation Parameters (from input) --------------------------------------- Restart Mode = 1 restart Number of MD Steps = 1000 Print out every 100 MD Steps Reads from unit = 50 Writes to unit = 50 MD Simulation time step = 10.00 Electronic fictitious mass (emass) = 800.00 emass cut-off = 2.00 Simulation Cell Parameters (from input) external pressure = 0.00 [KBar] wmass (calculated) = 31117.79 [AU] ibrav = 14 alat = 10.60000000 a1 = 10.60000000 0.00000000 0.00000000 a2 = 0.00000000 10.60000000 0.00000000 a3 = 0.00000000 0.00000000 10.60000000 b1 = 0.09433962 0.00000000 0.00000000 b2 = 0.00000000 0.09433962 0.00000000 b3 = 0.00000000 0.00000000 0.09433962 omega = 1191.01600000 Energy Cut-offs --------------- Ecutwfc = 16.0 Ry, Ecutrho = 64.0 Ry, Ecuts = 64.0 Ry Gcutwfc = 6.7 , Gcutrho = 13.5 Gcuts = 13.5 modified kinetic energy functional, with parameters: ecutz = 12.0000 ecsig = 4.0000 ecfix = 12.00 NOTA BENE: refg, mmx = 0.050000 1536 Eigenvalues calculated without the kinetic term contribution Orthog. with lagrange multipliers : eps = 0.10E-08, max = 30 Electron dynamics with newton equations Electron dynamics : the temperature is not controlled Electronic states ----------------- Number of Electrons= 32, of States = 16 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 Exchange and correlations functionals ------------------------------------- Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) Ions Simulation Parameters -------------------------- Ions are allowed to move Ions dynamics with newton equations the temperature is computed for 24 degrees of freedom ion dynamics with fricp = 0.0000 and greasp = 1.0000 Zero initial momentum for ions Ionic position (from input) sorted by specie, and converted to real a.u. coordinates Species 1 atoms = 8 mass = 51186.71 (a.u.), 28.08 (amu) rcmax = 0.80 (a.u.) 0.000000 0.000000 0.000000 0.000000 5.300000 5.300000 5.300000 0.000000 5.300000 5.300000 5.300000 0.000000 2.650000 2.650000 2.650000 2.650000 7.950000 7.950000 7.950000 2.650000 7.950000 7.950000 7.950000 2.650000 Ionic position will be re-read from restart 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 Cell parameters will be re-read from restart file Constant VOLUME Molecular dynamics cell parameters are not allowed to move Verbosity: iverbosity = 1 Simulation dimensions initialization ------------------------------------ unit vectors of full simulation cell in real space: in reciprocal space (units 2pi/alat): 1 10.6000 0.0000 0.0000 1.0000 0.0000 0.0000 2 0.0000 10.6000 0.0000 0.0000 1.0000 0.0000 3 0.0000 0.0000 10.6000 0.0000 0.0000 1.0000 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 577 577 145 10395 10395 1309 Real Mesh --------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 27 27 27 27 27 27 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27 Local number of cell to store the grid ( nrxx ) = 19683 Number of x-y planes for each processors: nr3l = 27 Smooth Real Mesh ---------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 27 27 27 27 27 27 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27 Local number of cell to store the grid ( nrxx ) = 19683 Number of x-y planes for each processors: nr3sl = 27 Small Box Real Mesh ------------------- Global Dimensions Local Dimensions Processor Grid .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 12 12 12 12 12 12 1 1 1 Array leading dimensions ( nr1x, nr2x, nr3x ) = 12 12 12 Local number of cell to store the grid ( nrxx ) = 1728 unit vectors of box grid cell in real space: in reciprocal space: 4.7111 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 4.7111 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 4.7111 0.0000 0.0000 1.0000 Reciprocal Space Mesh --------------------- Large Mesh Global(ngm_g) MinLocal MaxLocal Average 5198 5198 5198 5198.00 Smooth Mesh Global(ngms_g) MinLocal MaxLocal Average 5198 5198 5198 5198.00 Wave function Mesh Global(ngw_g) MinLocal MaxLocal Average 655 655 655 655.00 Small box Mesh ngb = 448 not distributed to processors System geometry initialization ------------------------------ cell parameters read from restart file ibrav = 14 cell parameters cell at current step : h(t) 10.60000 0.00000 0.00000 0.00000 10.60000 0.00000 0.00000 0.00000 10.60000 cell at previous step : h(t-dt) 10.60000 0.00000 0.00000 0.00000 10.60000 0.00000 0.00000 0.00000 10.60000 unit vectors of box grid cell in real space: in reciprocal space: 4.7111 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 4.7111 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 4.7111 0.0000 0.0000 1.0000 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 dion 0.7619 0.0000 0.0000 1.8417 Cell parameters from input file are used in electron mass preconditioning init_tpiba2= 0.35135651 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 reading restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/si_50.save restart file read in 0.020 sec. Ionic velocities set to zero Electronic velocities set to zero formf: eself= 63.83076 formf: vps(g=0)= -0.0088167 rhops(g=0)= -0.0033585 formf: sum_g vps(g)= -1.8106621 sum_g rhops(g)= -0.7031023 Delta V(G=0): 0.054021Ry, 1.469977eV nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 251 0.000000023342965 0.0 0.00 -31.153175617573 -31.153175617573 -31.153175569180 -31.153175545837 0.0000 0.0000 0.0000 0.0000 252 0.000000096801131 0.0 0.01 -31.153176086592 -31.153176086592 -31.153175652231 -31.153175555430 0.0000 0.0000 0.0000 0.0000 253 0.000000183314714 0.0 0.03 -31.153176949546 -31.153176949546 -31.153175749081 -31.153175565766 0.0000 0.0000 0.0000 0.0000 254 0.000000220389994 0.0 0.06 -31.153178124180 -31.153178124180 -31.153175787163 -31.153175566773 0.0000 0.0000 0.0000 0.0000 255 0.000000203602295 0.0 0.10 -31.153179595395 -31.153179595395 -31.153175761697 -31.153175558095 0.0000 0.0000 0.0000 0.0000 256 0.000000190809598 0.0 0.15 -31.153181421568 -31.153181421568 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7715.96 -31.450359033479 -31.450359033479 -31.157138695458 -31.153176986115 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 1000 from rhoofr: total integrated electronic density in g-space = 32.000000 in r-space = 32.000000 Total Electronic Pressure (GPa) -5.01864 1000 Pressure of Nuclei (GPa) 4.85628 1000 Pressure Total (GPa) -0.16236 1000 total energy = -31.45204254684 Hartree a.u. kinetic energy = 11.21264 Hartree a.u. electrostatic energy = -38.28525 Hartree a.u. esr = 0.00000 Hartree a.u. eself = 63.83076 Hartree a.u. pseudopotential energy = -3.16477 Hartree a.u. n-l pseudopotential energy = 8.11721 Hartree a.u. exchange-correlation energy = -9.33187 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -8.44 -4.63 -4.39 -3.60 -3.43 -2.82 -1.91 -0.31 0.18 0.57 0.77 0.94 1.35 2.22 2.80 3.26 Allocated memory (kb) = 8436 CELL_PARAMETERS 10.60000000 0.00000000 0.00000000 0.00000000 10.60000000 0.00000000 0.00000000 0.00000000 10.60000000 System Density [g/cm^3] : 2.1136057820 System Volume [A.U.^3] : 1191.0160000000 Center of mass square displacement (a.u.): 0.000417 Total stress (GPa) 0.32744989 -0.02244152 0.13341890 -0.02244152 -0.00412546 -2.56176711 0.13341290 -2.56177419 -0.81040203 ATOMIC_POSITIONS Si -0.10560356359299E+01 0.61306400306659E+00 0.17429980941832E+01 Si -0.14779498492646E+00 0.42157429174088E+01 0.49714258129887E+01 Si 0.56121710431168E+01 -0.95282609576746E+00 0.57811208081004E+01 Si 0.67340224915697E+01 0.66333908133988E+01 -0.21260967049648E+01 Si 0.45084824098776E+01 0.32484746514335E+01 0.37188197977898E+01 Si 0.22800487996129E+00 0.91417734814225E+01 0.67970624657975E+01 Si 0.80524332937391E+01 0.19545615653694E+01 0.80528313738089E+01 Si 0.78114839126966E+01 0.70843573702958E+01 0.29270111403640E+01 ATOMIC_VELOCITIES Si -0.99417075883257E-03 0.28809064132855E-03 0.93019347410672E-03 Si -0.29533626966591E-04 -0.47261641014790E-03 -0.30424139196444E-03 Si -0.17602951564566E-04 -0.39880535833250E-03 0.77924727261658E-05 Si 0.13835877880701E-02 0.26970596984996E-03 -0.93773383508020E-03 Si 0.10198845754848E-02 0.38059820507140E-03 0.13578214138604E-02 Si -0.13388697506184E-02 0.42542776998910E-03 -0.94453086729379E-03 Si -0.21425520669731E-04 0.29027911955434E-04 0.13132829724791E-03 Si -0.18697549029167E-05 -0.52142872971452E-03 -0.24062956360348E-03 Forces acting on atoms (au): Si -0.33611702359524E-01 0.62877093475376E-02 0.16399917276339E-01 Si 0.13694868933479E-01 0.14535658738534E-03 -0.21725208065820E-01 Si -0.38917918649016E-01 0.25038231838937E-01 -0.28048750029635E-01 Si 0.35446859050837E-01 -0.46969785199421E-01 0.30503307823408E-01 Si 0.36351942935532E-01 0.33411152652853E-02 0.34670973957004E-01 Si 0.33596966949872E-03 -0.24351563002301E-01 -0.22294135085733E-01 Si -0.29648310340608E-02 0.38229288346169E-01 0.26869605166012E-01 Si -0.10865040891653E-01 -0.15130501837788E-02 -0.34732286090423E-01 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 7.76E+03 3.7928E+00 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 1000 0.003979373504178 0.0 7759.80 -31.452042546835 -31.452042546835 -31.157156139629 -31.153176766125 0.0000 0.0000 0.0000 0.0000 writing restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/si_50.save restart file written in 0.018 sec. 1001 0.003996309399540 0.0 7802.49 -31.453681406254 -31.453681406254 -31.157172877595 -31.153176568195 0.0000 0.0000 0.0000 0.0000 1002 0.004012917570054 0.0 7844.02 -31.455276160538 -31.455276160538 -31.157189311975 -31.153176394405 0.0000 0.0000 0.0000 0.0000 1003 0.004029391466406 0.0 7884.41 -31.456827160995 -31.456827160995 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-31.153159864086 0.0000 0.0000 0.0000 0.0000 1247 0.006402485008760 0.0 5242.01 -31.358766639128 -31.358766639128 -31.159560868363 -31.153158383354 0.0000 0.0000 0.0000 0.0000 1248 0.006216157576218 0.0 5205.39 -31.357187672737 -31.357187672737 -31.159373447604 -31.153157290028 0.0000 0.0000 0.0000 0.0000 1249 0.006082450503270 0.0 5169.41 -31.355685995813 -31.355685995813 -31.159239129005 -31.153156678501 0.0000 0.0000 0.0000 0.0000 * Physical Quantities at step: 1250 Pressure of Nuclei (GPa) 3.21306 1250 Pressure Total (GPa) -1.35032 1250 total energy = -31.35426923606 Hartree a.u. kinetic energy = 11.12064 Hartree a.u. electrostatic energy = -38.21429 Hartree a.u. esr = 0.00001 Hartree a.u. eself = 63.83076 Hartree a.u. pseudopotential energy = -3.18385 Hartree a.u. n-l pseudopotential energy = 8.18279 Hartree a.u. exchange-correlation energy = -9.25957 Hartree a.u. average potential = 0.00000 Hartree a.u. Eigenvalues (eV), kp = 1 , spin = 1 -8.08 -5.40 -4.12 -3.07 -2.98 -2.42 -1.61 -0.34 0.24 0.66 1.14 1.40 2.09 2.32 2.67 2.98 Allocated memory (kb) = 8436 CELL_PARAMETERS 10.60000000 0.00000000 0.00000000 0.00000000 10.60000000 0.00000000 0.00000000 0.00000000 10.60000000 System Density [g/cm^3] : 2.1136057820 System Volume [A.U.^3] : 1191.0160000000 Center of mass square displacement (a.u.): 0.000417 Total stress (GPa) -5.32085415 8.44505427 -3.00527286 8.44505427 -0.68611819 -5.14435284 -3.00528067 -5.14437491 1.95601041 ATOMIC_POSITIONS Si -0.48236734353104E+01 0.49524361618381E+00 0.26845108986177E+01 Si 0.73264945524993E+00 0.37817198049015E+01 0.42800493411110E+01 Si 0.43449287602053E+01 -0.16330443481160E+01 0.55963477926661E+01 Si 0.99578805986016E+01 0.66394699219626E+01 -0.26435679795507E+01 Si 0.64297370977301E+01 0.44228451614022E+01 0.61297565589156E+01 Si -0.63965982248507E+00 0.95451765045611E+01 0.46035322282925E+01 Si 0.85337711520203E+01 0.23095974198652E+01 0.97132328156143E+01 Si 0.72071336040930E+01 0.63775306258675E+01 0.15013111324011E+01 ATOMIC_VELOCITIES Si -0.14367523394989E-02 -0.43352061386868E-03 0.60843625190893E-03 Si -0.21009180486852E-03 0.14095879615328E-03 0.72649120037758E-04 Si -0.39445047896730E-04 -0.72912085332710E-03 0.22926687488713E-03 Si 0.12349798875078E-02 0.53751615062402E-03 -0.94173484646877E-03 Si 0.25557246026016E-03 0.68933553728896E-03 0.12920566453988E-03 Si 0.18422793992910E-03 0.66397428853064E-04 -0.56866357180353E-03 Si 0.45403008811183E-03 -0.22678105662705E-03 -0.47222180449396E-04 Si -0.44252118354493E-03 -0.44785389096738E-04 0.51806268734793E-03 Forces acting on atoms (au): Si 0.78520784855504E-01 0.44054039637301E-01 -0.54770950775137E-01 Si -0.31363846439139E-01 0.89416886169808E-02 0.98699397141278E-03 Si -0.41474402736471E-02 -0.63365059125427E-01 0.78192238384259E-01 Si -0.29508549095514E-01 0.14918365401460E-01 -0.66939276149725E-02 Si -0.10459952496844E-01 0.28054010579598E-02 -0.29402856642785E-01 Si -0.34385194760770E-02 0.86799899407006E-02 0.10360839187454E-01 Si -0.23307362306415E-01 -0.18625344015988E-01 -0.14452843336938E-01 Si 0.22974668494538E-01 0.92169247661657E-02 0.17887152108056E-01 Partial temperatures (for each ionic specie) Species Temp (K) Mean Square Displacement (a.u.) 1 5.13E+03 1.6345E+01 1250 0.006006294078200 0.0 5134.14 -31.354269236061 -31.354269236061 -31.159162853254 -31.153156559176 0.0000 0.0000 0.0000 0.0000 writing restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/si_50.save restart file written in 0.017 sec. Averaged Physical Quantities accumulated this run ekinc : 0.06788 0.00197 (AU) ekin : 11.96817 11.81093 (AU) epot : -50.80953 -50.82179 (AU) total energy : -31.11684 -31.25122 (AU) temperature : 2022.55426 2528.19283 (K ) enthalpy : -31.11684 -31.25122 (AU) econs : -31.03998 -31.15514 (AU) pressure : 0.05658 -1.47221 (Gpa) volume : 1191.01600 1191.01600 (AU) Called by MAIN_LOOP: initialize : 0.27s CPU 0.11s WALL ( 1 calls) main_loop : 79.15s CPU 24.88s WALL ( 1000 calls) cpr_total : 79.31s CPU 25.59s WALL ( 1 calls) Called by INIT_RUN: init_readfil : 0.04s CPU 0.03s WALL ( 1 calls) Called by CPR: cpr_md : 79.31s CPU 25.59s WALL ( 1000 calls) move_electro : 58.88s CPU 15.71s WALL ( 1000 calls) Called by move_electrons: rhoofr : 12.55s CPU 4.10s WALL ( 1000 calls) vofrho : 14.90s CPU 3.73s WALL ( 1000 calls) dforce : 22.11s CPU 5.54s WALL ( 8000 calls) calphi : 0.10s CPU 0.02s WALL ( 1000 calls) newd : 0.04s CPU 0.01s WALL ( 1000 calls) nlfl : 0.02s CPU 0.01s WALL ( 1000 calls) Called by ortho: ortho_iter : 0.63s CPU 0.16s WALL ( 1000 calls) rsg : 0.16s CPU 0.04s WALL ( 1000 calls) rhoset : 1.39s CPU 0.35s WALL ( 1000 calls) sigset : 1.37s CPU 0.34s WALL ( 1000 calls) tauset : 1.37s CPU 0.34s WALL ( 1000 calls) ortho : 4.95s CPU 1.24s WALL ( 1000 calls) updatc : 0.64s CPU 0.16s WALL ( 1000 calls) Small boxes: Low-level routines: prefor : 0.37s CPU 0.09s WALL ( 2001 calls) nlfq : 8.70s CPU 2.18s WALL ( 1000 calls) nlsm1 : 2.85s CPU 0.71s WALL ( 1001 calls) nlsm2 : 8.62s CPU 2.16s WALL ( 1000 calls) fft : 5.53s CPU 1.39s WALL ( 3000 calls) ffts : 3.73s CPU 0.94s WALL ( 2000 calls) fftw : 23.50s CPU 6.65s WALL ( 24000 calls) betagx : 0.18s CPU 0.05s WALL ( 1 calls) qradx : 0.00s CPU 0.00s WALL ( 1 calls) nlinit : 0.22s CPU 0.06s WALL ( 1 calls) init_dim : 0.01s CPU 0.00s WALL ( 1 calls) newnlinit : 0.00s CPU 0.00s WALL ( 1 calls) from_restart : 0.02s CPU 0.01s WALL ( 1 calls) strucf : 0.25s CPU 0.09s WALL ( 1001 calls) calbec : 2.86s CPU 0.72s WALL ( 1001 calls) CP : 1m19.59s CPU 0m25.71s WALL This run was terminated on: 23:38:42 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=