diff --git a/examples/example29/reference/new1.in b/examples/example29/reference/new1.in new file mode 100644 index 000000000..df775ee20 --- /dev/null +++ b/examples/example29/reference/new1.in @@ -0,0 +1,65 @@ +&CONTROL + calculation = 'cp', + restart_mode = 'from_scratch', + nstep = 20, + iprint = 10, + isave = 10, + tstress = .FALSE., + tprnfor = .TRUE., + dt = 10.0d0, + prefix = 'Si_dimer', + pseudo_dir = '/home/puma/espresso/pseudo/', + outdir='/home/puma/tmp/' + +/ + +&SYSTEM + ibrav = 1, + celldm(1) = 15., + celldm(2) = 0.0, + celldm(3) = 0.0, + celldm(4) = 0.0, + celldm(5) = 0.0, + celldm(6) = 0.0, + nbnd=8, + nelec=8, + nat =2, + ntyp =1, + ecutwfc = 15, + ecutrho = 60, + nr1b=20,nr2b=20,nr3b=20 + occupations = 'ensemble', + smearing='fd', + degauss=0.025, + nspin=1, + nelup=4, + neldw=4, +/ + +&ELECTRONS + emass = 1000.d0, + emass_cutoff = 4.d0, + orthogonalization = 'Gram-Schmidt', + startingwfc = 'random', + ampre = 0.02, + n_inner = 8, + tcg = .true., + passop=0.3, + maxiter = 250, + etresh=1.d-6 +/ + +&IONS + ion_dynamics = 'damp', + ion_damping = 0., + ion_positions = 'from_input', + greasp=1.0, + ion_radius(1) = 0.8d0, + ion_temperature = 'not_controlled', +/ + +ATOMIC_SPECIES + Si 28.086 Si.pbe-rrkj.UPF +ATOMIC_POSITIONS (bohr) +Si 0. 0. 0. 1 1 1 +Si 0. 0. 5.5 1 1 1 diff --git a/examples/example29/reference/new1.out b/examples/example29/reference/new1.out new file mode 100644 index 000000000..bd038a87b --- /dev/null +++ b/examples/example29/reference/new1.out @@ -0,0 +1,391 @@ +=------------------------------------------------------------------------------= + + CP: variable-cell Car-Parrinello molecular dynamics + using norm-conserving and ultrasoft Vanderbilt pseudopotentials + + Version: 3.0 - Tue May 24 14:33:50 EDT 2005 + Authors: Alfredo Pasquarello, Kari Laasonen, Andrea Trave, Roberto Car, + Paolo Giannozzi, Nicola Marzari, Carlo Cavazzoni, Guido Chiarotti, + Sandro Scandolo, Paolo Focher, Gerardo Ballabio, and others + +=------------------------------------------------------------------------------= + + This run was started on: 19:22:55 22Oct2005 + + Serial Build + from system_checkin : info # -1 + degauss is not used in CP + + Job Title: MD Simulation + + + Atomic Pseudopotentials Parameters + ---------------------------------- + + Reading pseudopotential for specie # 1 from file : + /home/puma/espresso/pseudo/Si.pbe-rrkj.UPF + file type is 20 + + + Main Simulation Parameters (from input) + --------------------------------------- + Restart Mode = -1 from_scratch + Number of MD Steps = 20 + Print out every 10 MD Steps + Reads from unit = 50 + Writes to unit = 50 + 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 [GPa] + wmass (calculated) = 7781.12 [AU] + ibrav = 1 + alat = 15.00000000 + a1 = 15.00000000 0.00000000 0.00000000 + a2 = 0.00000000 15.00000000 0.00000000 + a3 = 0.00000000 0.00000000 15.00000000 + + b1 = 0.06666667 0.00000000 0.00000000 + b2 = 0.00000000 0.06666667 0.00000000 + b3 = 0.00000000 0.00000000 0.06666667 + omega = 3375.00000000 + + ===================================== + | CONJUGATE GRADIENT | + ===================================== + | iterations = 250 | + | etresh = 0.00000 a.u. | + | passop = 0.30000 a.u. | + ===================================== + + Energy Cut-offs + --------------- + Ecutwfc = 15.0 Ryd., Ecutrho = 60.0 Ryd., Ecuts = 60.0 Ryd. + Gcutwfc = 9.2 , Gcutrho = 18.5 Gcuts = 18.5 + 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 Electron = 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 + ------------------------------------- + Using Local Density Approximation with + Exchange functional: SLATER + Correlation functional: PERDEW AND WANG + Using Generalized Gradient Corrections with + Exchange functional: PERDEW BURKE ERNZERHOF + Correlation functional: PERDEW BURKE ERNZERHOF + Exchange-correlation = SLA PW PBE PBE (1434) + + + 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 = 51197.69 (a.u.), 28.09 (uma) 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) + ------------------------------------- + Starting cell generated from CELLDM + Constant VOLUME Molecular dynamics + cell parameters are not allowed to move + + Verbosity: iprsta = 1 + + + + Simulation dimensions initialization + ------------------------------------ + + unit vectors of full simulation cell + in real space: in reciprocal space (units 2pi/alat): + 1 15.0000 0.0000 0.0000 1.0000 0.0000 0.0000 + 2 0.0000 15.0000 0.0000 0.0000 1.0000 0.0000 + 3 0.0000 0.0000 15.0000 0.0000 0.0000 1.0000 + + Stick Mesh + ---------- + nst = 543, nstw = 139, nsts = 543 + PEs n.st n.stw n.sts n.g n.gw n.gs + 1 1085 277 1085 26529 3287 26529 + 0 1085 277 1085 26529 3287 26529 + + + Real Mesh + --------- + Global Dimensions Local Dimensions Processor Grid + .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. + 40 40 40 40 40 40 1 1 1 + Array leading dimensions ( nr1x, nr2x, nr3x ) = 40 40 40 + Local number of cell to store the grid ( nnrx ) = 64000 + Number of x-y planes for each processors: + nr3l = 40 + + Smooth Real Mesh + ---------------- + Global Dimensions Local Dimensions Processor Grid + .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. + 40 40 40 40 40 40 1 1 1 + Array leading dimensions ( nr1x, nr2x, nr3x ) = 40 40 40 + Local number of cell to store the grid ( nnrx ) = 64000 + Number of x-y planes for each processors: + nr3sl = 40 + + 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 ( nnrx ) = 8000 + + unit vectors of box grid cell + in real space: in reciprocal space: + 7.5000 0.0000 0.0000 1.0000 0.0000 0.0000 + 0.0000 7.5000 0.0000 0.0000 1.0000 0.0000 + 0.0000 0.0000 7.5000 0.0000 0.0000 1.0000 + + Reciprocal Space Mesh + --------------------- + Large Mesh + PE Global(ngmt) Local(ngm) MaxLocal(ngmx) + 1 13265 13265 13265 + Smooth Mesh + PE Global(ngst) Local(ngs) MaxLocal(ngsx) + 1 13265 13265 13265 + Wave function Mesh + PE Global(ngwt) Local(ngw) MaxLocal(ngwx) + 1 1644 1644 1644 + + Small box Mesh + ngb = 1644 not distributed to processors + + + System geometry initialization + ------------------------------ + + Scaled atomic positions from standard input + Species 1 atoms = 2 + Si 0.000000 0.000000 0.000000 + Si 0.000000 0.000000 0.366667 + + + 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 + + Short Legend and Physical Units in the Output + --------------------------------------------- + NFI [int] - step index + EKINC [A.U.] - kinetic energy of the fictitious electronic dynamics + TEMPH [K] - Temperature of the fictitious cell dynamics + TEMP [K] - Ionic temperature + ETOT [A.U.] - Scf total energy (Kohn-Sham hamiltonian) + ENTHAL [A.U.] - Enthalpy ( ETOT + P * V ) + ECONS [A.U.] - Enthalpy + kinetic energy of ions and cell + ECONT [A.U.] - Constant of motion for the CP lagrangian + + + formf: eself= 15.95769 + formf: vps(g=0)= -0.0013609 rhops(g=0)= -0.0011852 + formf: sum_g vps(g)= 0.1659896 sum_g rhops(g)= -0.7019316 + PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES + cg_sub: missed minimum, case 3, iteration 3 + + 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 -7.57720 -7.71503 -7.71503 36 +Step 2 0 -7.57720 -7.71503 -7.71503 6 +Step 3 0 -7.57721 -7.71504 -7.71503 6 +Step 4 1 -7.57722 -7.71505 -7.71503 6 +Step 5 2 -7.57723 -7.71506 -7.71503 7 +Step 6 4 -7.57725 -7.71508 -7.71503 7 +Step 7 6 -7.57728 -7.71509 -7.71504 7 +Step 8 8 -7.57731 -7.71511 -7.71504 7 +Step 9 10 -7.57734 -7.71514 -7.71504 9 + + * Physical Quantities at step: 10 + + + eigenvalues at k-point: 0.000 0.000 0.000 + -10.78 -9.17 -4.57 -3.85 -3.85 -2.54 -2.54 -0.27 + + +Occupations : + 1.999924 1.999193 1.484559 0.998406 0.998406 0.254642 0.254642 0.010227 + + + total energy = -7.57738 a.u. + kinetic energy = 2.45303 a.u. + electrostatic energy = -9.30597 a.u. + esr = 0.00000 a.u. + eself = 15.95769 a.u. + pseudopotential energy = -0.50534 a.u. + n-l pseudopotential energy = 1.78836 a.u. + exchange-correlation energy = -2.00746 a.u. + average potential = 0.00000 a.u. + + + + CELL_PARAMETERS + 15.00000000 0.00000000 0.00000000 + 0.00000000 15.00000000 0.00000000 + 0.00000000 0.00000000 15.00000000 + + Total stress (GPa) + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + + ATOMIC_POSITIONS + Si -0.333051E-06 0.138173E-06 0.233340E-02 + Si 0.333051E-06 -0.138173E-06 0.549767E+01 + + ATOMIC_VELOCITIES + Si -0.400883E-08 0.212528E-08 0.492513E-04 + Si 0.400883E-08 -0.212528E-08 -0.492513E-04 + + Forces acting on atoms (au): + Si 0.275266E-05 -0.110627E-05 0.265324E-01 + Si -0.356257E-06 0.133833E-05 -0.265456E-01 + + 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 -7.57738 -7.71516 -7.71504 9 +Step 11 15 -7.57743 -7.71519 -7.71504 10 +Step 12 19 -7.57748 -7.71522 -7.71504 6 +Step 13 22 -7.57754 -7.71525 -7.71504 6 +Step 14 26 -7.57760 -7.71529 -7.71504 6 +Step 15 30 -7.57767 -7.71533 -7.71504 6 +Step 16 34 -7.57774 -7.71537 -7.71504 6 +Step 17 39 -7.57782 -7.71541 -7.71504 6 +Step 18 44 -7.57790 -7.71546 -7.71504 6 + cg_sub: missed minimum, case 2, iteration 3 +Step 19 49 -7.57797 -7.71551 -7.71504 6 + + * Physical Quantities at step: 20 + + + eigenvalues at k-point: 0.000 0.000 0.000 + -10.79 -9.16 -4.57 -3.85 -3.85 -2.54 -2.54 -0.25 + + +Occupations : + 1.999925 1.999182 1.484846 1.000959 1.000959 0.252111 0.252111 0.009907 + + + total energy = -7.57808 a.u. + kinetic energy = 2.45379 a.u. + electrostatic energy = -9.30659 a.u. + esr = 0.00000 a.u. + eself = 15.95769 a.u. + pseudopotential energy = -0.50538 a.u. + n-l pseudopotential energy = 1.78826 a.u. + exchange-correlation energy = -2.00816 a.u. + average potential = 0.00000 a.u. + + + + CELL_PARAMETERS + 15.00000000 0.00000000 0.00000000 + 0.00000000 15.00000000 0.00000000 + 0.00000000 0.00000000 15.00000000 + + Total stress (GPa) + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + + ATOMIC_POSITIONS + Si -0.680533E-06 0.311005E-06 0.985619E-02 + Si 0.680533E-06 -0.311005E-06 0.549014E+01 + + ATOMIC_VELOCITIES + Si -0.350190E-08 0.175760E-08 0.101263E-03 + Si 0.350190E-08 -0.175760E-08 -0.101263E-03 + + Forces acting on atoms (au): + Si 0.133819E-06 -0.887605E-07 0.267221E-01 + Si -0.139418E-06 0.142406E-06 -0.267329E-01 + + nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 + + nfi tempp E -T.S-mu.nbsp +K_p #Iter +Step 20 55 -7.57808 -7.71556 -7.71504 6 + + + averaged quantities : + ekinc ekin epot etot tempp + 0.00000 2.45299 -11.81879 -7.57749 19.3 + initialize : 0.53s CPU + total_time : 930.81s CPU ( 20 calls, 46.540 s avg) + formf : 0.07s CPU + rhoofr : 197.46s CPU ( 2620 calls, 0.075 s avg) + vofrho : 561.84s CPU ( 2620 calls, 0.214 s avg) + dforce : 158.26s CPU ( 9872 calls, 0.016 s avg) + gram : 0.19s CPU ( 313 calls, 0.001 s avg) + newd : 2.48s CPU ( 2612 calls, 0.001 s avg) + calbec : 0.67s CPU ( 1224 calls, 0.001 s avg) + prefor : 1.44s CPU ( 3805 calls, 0.000 s avg) + strucf : 0.02s CPU ( 21 calls, 0.001 s avg) + nlfl : 0.00s CPU ( 20 calls, 0.000 s avg) + nlfq : 0.01s CPU ( 20 calls, 0.000 s avg) + nlsm1 : 0.67s CPU ( 1224 calls, 0.001 s avg) + nlsm2 : 0.04s CPU ( 40 calls, 0.001 s avg) + fft : 302.31s CPU ( 20960 calls, 0.014 s avg) + ffts : 92.14s CPU ( 5240 calls, 0.018 s avg) + fftw : 171.44s CPU ( 30224 calls, 0.006 s avg) + + +======================== end cp ======================== + + + + CP : 15m31.69s CPU time + + + This run was terminated on: 19:40: 7 22Oct2005 + +=------------------------------------------------------------------------------= + ELAPSED SECONDS: 1032.0 + JOB DONE. +=------------------------------------------------------------------------------= + + MEMORY STATISTICS FROM PE(1) :