Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:48:55 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 Reading input from langevin_smc.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized gamma-point specific algorithms are used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 577 293 69 15561 5521 683 bravais-lattice index = 8 lattice parameter (alat) = 6.0000 a.u. unit-cell volume = 324.0000 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 2.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) nstep = 10 celldm(1)= 6.000000 celldm(2)= 1.000000 celldm(3)= 1.500000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.500000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 0.666667 ) PseudoPot. # 1 for H read from file: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/H.pbe-rrkjus.UPF MD5 check sum: 7cc9d459525c9a0585f487a71c3c9563 Pseudo is Ultrasoft, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1061 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00100 H ( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 H tau( 1) = ( 0.4724315 0.4724315 0.9129549 ) 2 H tau( 2) = ( 0.4724315 0.4724315 0.6618169 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 7781 G-vectors FFT dimensions: ( 27, 27, 45) Smooth grid: 2761 G-vectors FFT dimensions: ( 20, 20, 30) Estimated max dynamical RAM per process > 6.39MB Initial potential from superposition of free atoms starting charge 1.80759, renormalised to 2.00000 Starting wfc are 2 randomized atomic wfcs + 18 random wfc total cpu time spent up to now is 0.1 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 0.2 secs total energy = -2.47830616 Ry Harris-Foulkes estimate = -2.59810230 Ry estimated scf accuracy < 0.40152494 Ry iteration # 2 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs total energy = -2.39240911 Ry Harris-Foulkes estimate = -2.48324473 Ry estimated scf accuracy < 0.15570422 Ry iteration # 3 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.79E-03, avg # of iterations = 1.0 total cpu time spent up to now is 0.3 secs total energy = -2.41848701 Ry Harris-Foulkes estimate = -2.41460200 Ry estimated scf accuracy < 0.00279673 Ry iteration # 4 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 5.0 total cpu time spent up to now is 0.3 secs total energy = -2.41287140 Ry Harris-Foulkes estimate = -2.42245879 Ry estimated scf accuracy < 0.01883856 Ry iteration # 5 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.4 secs total energy = -2.41483195 Ry Harris-Foulkes estimate = -2.41486029 Ry estimated scf accuracy < 0.00008138 Ry iteration # 6 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.07E-06, avg # of iterations = 2.0 total cpu time spent up to now is 0.4 secs total energy = -2.41482111 Ry Harris-Foulkes estimate = -2.41488335 Ry estimated scf accuracy < 0.00011825 Ry iteration # 7 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.07E-06, avg # of iterations = 1.0 total cpu time spent up to now is 0.4 secs total energy = -2.41483355 Ry Harris-Foulkes estimate = -2.41483324 Ry estimated scf accuracy < 0.00000154 Ry iteration # 8 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 0.5 secs total energy = -2.41483317 Ry Harris-Foulkes estimate = -2.41483356 Ry estimated scf accuracy < 0.00000115 Ry iteration # 9 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.73E-08, avg # of iterations = 1.0 total cpu time spent up to now is 0.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev): -10.6135 0.7824 1.0443 6.8396 10.1431 10.1431 11.8810 12.8825 15.8852 17.7482 17.7482 17.9585 17.9585 18.7675 19.0055 21.9081 22.5995 24.8714 25.6353 25.6353 highest occupied, lowest unoccupied level (ev): -10.6135 0.7824 ! total energy = -2.41483354 Ry Harris-Foulkes estimate = -2.41483332 Ry estimated scf accuracy < 1.2E-09 Ry convergence has been achieved in 9 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000006 -0.00000008 0.00001913 atom 2 type 1 force = 0.00000006 0.00000008 -0.00001913 Total force = 0.000027 Total SCF correction = 0.000003 Over-damped Langevin Dynamics Calculation Integration step = 1.00 a.u., Entering Dynamics: iteration = 1 |F| = 2.7047076744861084E-005 |CHI| = 3.4974192807008017E-002 ATOMIC_POSITIONS (angstrom) H 1.500000000 1.500000000 2.911786381 0 0 1 H 1.500000000 1.500000000 2.088213619 0 0 1 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.6 secs per-process dynamical memory: 4.8 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 total cpu time spent up to now is 0.7 secs total energy = -2.41425391 Ry Harris-Foulkes estimate = -2.41436340 Ry estimated scf accuracy < 0.00039767 Ry iteration # 2 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-05, avg # of iterations = 1.0 total cpu time spent up to now is 0.7 secs total energy = -2.41419994 Ry Harris-Foulkes estimate = -2.41426255 Ry estimated scf accuracy < 0.00013322 Ry iteration # 3 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.66E-06, avg # of iterations = 1.0 total cpu time spent up to now is 0.8 secs total energy = -2.41421594 Ry Harris-Foulkes estimate = -2.41421540 Ry estimated scf accuracy < 0.00000094 Ry iteration # 4 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.71E-08, avg # of iterations = 1.0 total cpu time spent up to now is 0.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev): -10.5070 0.8149 0.8765 6.8318 10.1205 10.1205 11.8576 12.6916 15.8995 17.6897 17.6897 17.9477 17.9477 18.7324 18.9888 21.8563 22.5571 24.8374 25.6114 25.6114 highest occupied, lowest unoccupied level (ev): -10.5070 0.8149 ! total energy = -2.41421614 Ry Harris-Foulkes estimate = -2.41421594 Ry estimated scf accuracy < 6.6E-09 Ry convergence has been achieved in 4 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 -0.00000000 -0.02430100 atom 2 type 1 force = 0.00000000 0.00000000 0.02430100 Total force = 0.034367 Total SCF correction = 0.000015 The old energy is: -2.41483354 Ry The new energy is: -2.41421614 Ry The possibility to accept this step is: 0.8487002 Nervously waiting for the fate ... The fate says: 0.3607325 The new config is accepted The current acceptance is : 1.000000 Entering Dynamics: iteration = 2 |F| = 3.4366797647062394E-002 |CHI| = 7.9488250593824139E-002 ATOMIC_POSITIONS (angstrom) H 1.500000000 1.500000000 2.928670142 0 0 1 H 1.500000000 1.500000000 2.071329858 0 0 1 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.9 secs per-process dynamical memory: 4.8 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 total cpu time spent up to now is 0.9 secs total energy = -2.41187636 Ry Harris-Foulkes estimate = -2.41204471 Ry estimated scf accuracy < 0.00061538 Ry iteration # 2 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.08E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1.0 secs total energy = -2.41179278 Ry Harris-Foulkes estimate = -2.41188950 Ry estimated scf accuracy < 0.00020704 Ry iteration # 3 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1.0 secs total energy = -2.41181728 Ry Harris-Foulkes estimate = -2.41181645 Ry estimated scf accuracy < 0.00000145 Ry iteration # 4 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.27E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1.1 secs total energy = -2.41181745 Ry Harris-Foulkes estimate = -2.41181729 Ry estimated scf accuracy < 0.00000002 Ry iteration # 5 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.69E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev): -10.3742 0.6577 0.8559 6.8200 10.0938 10.0938 11.8286 12.4582 15.9164 17.6140 17.6140 17.9337 17.9337 18.6873 18.9673 21.7921 22.4991 24.7947 25.5822 25.5822 highest occupied, lowest unoccupied level (ev): -10.3742 0.6577 ! total energy = -2.41181760 Ry Harris-Foulkes estimate = -2.41181745 Ry estimated scf accuracy < 3.5E-10 Ry convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.04999548 atom 2 type 1 force = -0.00000000 -0.00000000 0.04999548 Total force = 0.070704 Total SCF correction = 0.000024 The old energy is: -2.41421614 Ry The new energy is: -2.41181760 Ry The possibility to accept this step is: 0.5962387 Nervously waiting for the fate ... The fate says: 0.9923168 The new config is not accepted The current acceptance is : 0.500000 Entering Dynamics: iteration = 3 |F| = 3.4366797647062394E-002 |CHI| = 2.7176833650306580E-002 ATOMIC_POSITIONS (angstrom) H 1.500000000 1.500000000 2.888757690 0 0 1 H 1.500000000 1.500000000 2.111242310 0 0 1 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1.2 secs per-process dynamical memory: 4.8 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1.3 secs total energy = -2.41480996 Ry Harris-Foulkes estimate = -2.41579159 Ry estimated scf accuracy < 0.00362008 Ry iteration # 2 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1.3 secs total energy = -2.41428853 Ry Harris-Foulkes estimate = -2.41488307 Ry estimated scf accuracy < 0.00123385 Ry iteration # 3 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.17E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1.3 secs total energy = -2.41443939 Ry Harris-Foulkes estimate = -2.41443557 Ry estimated scf accuracy < 0.00000672 Ry iteration # 4 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.36E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1.4 secs total energy = -2.41444015 Ry Harris-Foulkes estimate = -2.41443975 Ry estimated scf accuracy < 0.00000085 Ry iteration # 5 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.26E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev): -10.6974 0.7570 1.1697 6.8441 10.1608 10.1608 11.8988 13.0323 15.8722 17.7922 17.7922 17.9664 17.9665 18.7936 19.0185 21.9484 22.6296 24.8972 25.6533 25.6533 highest occupied, lowest unoccupied level (ev): -10.6974 0.7570 ! total energy = -2.41444120 Ry Harris-Foulkes estimate = -2.41444028 Ry estimated scf accuracy < 6.8E-09 Ry convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000010 0.00000010 0.02143227 atom 2 type 1 force = -0.00000010 -0.00000010 -0.02143227 Total force = 0.030310 Total SCF correction = 0.000051 The old energy is: -2.41421614 Ry The new energy is: -2.41444120 Ry The possibility to accept this step is: 1.0911907 Nervously waiting for the fate ... The fate says: 0.1354728 The new config is accepted The current acceptance is : 0.666667 Entering Dynamics: iteration = 4 |F| = 3.0309807641460806E-002 |CHI| = 0.10898712598887936 ATOMIC_POSITIONS (angstrom) H 1.500000000 1.500000000 2.940880484 0 0 1 H 1.500000000 1.500000000 2.059119516 0 0 1 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1.5 secs per-process dynamical memory: 4.8 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1.6 secs total energy = -2.40969858 Ry Harris-Foulkes estimate = -2.41138115 Ry estimated scf accuracy < 0.00602179 Ry iteration # 2 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1.6 secs total energy = -2.40891055 Ry Harris-Foulkes estimate = -2.40983441 Ry estimated scf accuracy < 0.00200138 Ry iteration # 3 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1.7 secs total energy = -2.40914514 Ry Harris-Foulkes estimate = -2.40913598 Ry estimated scf accuracy < 0.00001710 Ry iteration # 4 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.55E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1.7 secs total energy = -2.40914624 Ry Harris-Foulkes estimate = -2.40914542 Ry estimated scf accuracy < 0.00000124 Ry iteration # 5 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.20E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1.7 secs total energy = -2.40914706 Ry Harris-Foulkes estimate = -2.40914637 Ry estimated scf accuracy < 0.00000001 Ry iteration # 6 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.12E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev): -10.2825 0.4977 0.8849 6.8095 10.0756 10.0756 11.8081 12.2978 15.9270 17.5588 17.5588 17.9239 17.9239 18.6545 18.9521 21.7471 22.4543 24.7641 25.5614 25.5614 highest occupied, lowest unoccupied level (ev): -10.2825 0.4977 ! total energy = -2.40914773 Ry Harris-Foulkes estimate = -2.40914706 Ry estimated scf accuracy < 5.0E-10 Ry convergence has been achieved in 6 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000001 -0.00000001 -0.06535342 atom 2 type 1 force = 0.00000001 0.00000001 0.06535342 Total force = 0.092424 Total SCF correction = 0.000054 The old energy is: -2.41444120 Ry The new energy is: -2.40914773 Ry The possibility to accept this step is: 0.2204382 Nervously waiting for the fate ... The fate says: 0.8085039 The new config is not accepted The current acceptance is : 0.500000 Entering Dynamics: iteration = 5 |F| = 3.0309807641460806E-002 |CHI| = 8.2274377677988439E-002 ATOMIC_POSITIONS (angstrom) H 1.500000000 1.500000000 2.930884980 0 0 1 H 1.500000000 1.500000000 2.069115020 0 0 1 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1.9 secs per-process dynamical memory: 4.8 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1.9 secs total energy = -2.41140649 Ry Harris-Foulkes estimate = -2.41145999 Ry estimated scf accuracy < 0.00019886 Ry iteration # 2 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.94E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2.0 secs total energy = -2.41137867 Ry Harris-Foulkes estimate = -2.41141051 Ry estimated scf accuracy < 0.00006773 Ry iteration # 3 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.39E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2.0 secs total energy = -2.41138667 Ry Harris-Foulkes estimate = -2.41138642 Ry estimated scf accuracy < 0.00000041 Ry iteration # 4 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev): -10.3576 0.6287 0.8611 6.8183 10.0903 10.0903 11.8248 12.4285 15.9190 17.6040 17.6040 17.9314 17.9314 18.6813 18.9643 21.7840 22.4912 24.7893 25.5785 25.5785 highest occupied, lowest unoccupied level (ev): -10.3576 0.6287 ! total energy = -2.41138678 Ry Harris-Foulkes estimate = -2.41138667 Ry estimated scf accuracy < 2.2E-09 Ry convergence has been achieved in 4 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000007 -0.00000007 -0.05293866 atom 2 type 1 force = 0.00000007 0.00000007 0.05293866 Total force = 0.074867 Total SCF correction = 0.000030 The old energy is: -2.41444120 Ry The new energy is: -2.41138678 Ry The possibility to accept this step is: 0.4049198 Nervously waiting for the fate ... The fate says: 0.3819880 The new config is accepted The current acceptance is : 0.600000 Entering Dynamics: iteration = 6 |F| = 7.4866573322913826E-002 |CHI| = 1.1869018342401335E-002 ATOMIC_POSITIONS (angstrom) H 1.500000000 1.500000000 2.898429840 0 0 1 H 1.500000000 1.500000000 2.101570160 0 0 1 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 2.2 secs per-process dynamical memory: 4.8 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 total cpu time spent up to now is 2.2 secs total energy = -2.41506806 Ry Harris-Foulkes estimate = -2.41569750 Ry estimated scf accuracy < 0.00232409 Ry iteration # 2 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 1.0 total cpu time spent up to now is 2.2 secs total energy = -2.41473601 Ry Harris-Foulkes estimate = -2.41511513 Ry estimated scf accuracy < 0.00079152 Ry iteration # 3 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.96E-05, avg # of iterations = 1.0 total cpu time spent up to now is 2.3 secs total energy = -2.41483205 Ry Harris-Foulkes estimate = -2.41482945 Ry estimated scf accuracy < 0.00000443 Ry iteration # 4 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2.3 secs total energy = -2.41483263 Ry Harris-Foulkes estimate = -2.41483221 Ry estimated scf accuracy < 0.00000033 Ry iteration # 5 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev): -10.6154 0.7816 1.0478 6.8399 10.1436 10.1436 11.8816 12.8867 15.8841 17.7496 17.7496 17.9582 17.9583 18.7682 19.0061 21.9094 22.6004 24.8725 25.6358 25.6358 highest occupied, lowest unoccupied level (ev): -10.6154 0.7816 ! total energy = -2.41483329 Ry Harris-Foulkes estimate = -2.41483268 Ry estimated scf accuracy < 4.8E-09 Ry convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000001 -0.00000001 0.00057778 atom 2 type 1 force = 0.00000001 0.00000001 -0.00057778 Total force = 0.000817 Total SCF correction = 0.000041 The old energy is: -2.41138678 Ry The new energy is: -2.41483329 Ry The possibility to accept this step is: 2.3658379 Nervously waiting for the fate ... The fate says: 0.1624929 The new config is accepted The current acceptance is : 0.666667 Entering Dynamics: iteration = 7 |F| = 8.1710354276023900E-004 |CHI| = 6.2386652282084114E-002 ATOMIC_POSITIONS (angstrom) H 1.500000000 1.500000000 2.875391452 0 0 1 H 1.500000000 1.500000000 2.124608548 0 0 1 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 2.5 secs per-process dynamical memory: 4.8 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 total cpu time spent up to now is 2.5 secs total energy = -2.41267316 Ry Harris-Foulkes estimate = -2.41304400 Ry estimated scf accuracy < 0.00134788 Ry iteration # 2 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.74E-05, avg # of iterations = 1.0 total cpu time spent up to now is 2.6 secs total energy = -2.41248327 Ry Harris-Foulkes estimate = -2.41270176 Ry estimated scf accuracy < 0.00045418 Ry iteration # 3 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-05, avg # of iterations = 1.0 total cpu time spent up to now is 2.6 secs total energy = -2.41253942 Ry Harris-Foulkes estimate = -2.41253787 Ry estimated scf accuracy < 0.00000274 Ry iteration # 4 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2.7 secs total energy = -2.41253975 Ry Harris-Foulkes estimate = -2.41253949 Ry estimated scf accuracy < 0.00000011 Ry iteration # 5 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.33E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev): -10.8154 0.7229 1.3348 6.8480 10.1855 10.1855 11.9225 13.2392 15.8581 17.8501 17.8501 17.9787 17.9788 18.8282 19.0346 22.0032 22.6676 24.9305 25.6775 25.6775 highest occupied, lowest unoccupied level (ev): -10.8154 0.7229 ! total energy = -2.41254010 Ry Harris-Foulkes estimate = -2.41253977 Ry estimated scf accuracy < 1.9E-09 Ry convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000008 0.00000008 0.05491406 atom 2 type 1 force = -0.00000008 -0.00000008 -0.05491406 Total force = 0.077660 Total SCF correction = 0.000031 The old energy is: -2.41483329 Ry The new energy is: -2.41254010 Ry The possibility to accept this step is: 0.4824597 Nervously waiting for the fate ... The fate says: 0.2835573 The new config is accepted The current acceptance is : 0.714286 Entering Dynamics: iteration = 8 |F| = 7.7660211789913738E-002 |CHI| = 8.3806809574650716E-004 ATOMIC_POSITIONS (angstrom) H 1.500000000 1.500000000 2.904137130 0 0 1 H 1.500000000 1.500000000 2.095862870 0 0 1 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 2.8 secs per-process dynamical memory: 4.8 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 total cpu time spent up to now is 2.9 secs total energy = -2.41491477 Ry Harris-Foulkes estimate = -2.41549547 Ry estimated scf accuracy < 0.00207520 Ry iteration # 2 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 1.0 total cpu time spent up to now is 2.9 secs total energy = -2.41463911 Ry Harris-Foulkes estimate = -2.41496190 Ry estimated scf accuracy < 0.00068783 Ry iteration # 3 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.44E-05, avg # of iterations = 1.0 total cpu time spent up to now is 3.0 secs total energy = -2.41472224 Ry Harris-Foulkes estimate = -2.41471930 Ry estimated scf accuracy < 0.00000541 Ry iteration # 4 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.71E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3.0 secs total energy = -2.41472269 Ry Harris-Foulkes estimate = -2.41472229 Ry estimated scf accuracy < 0.00000016 Ry iteration # 5 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.17E-09, avg # of iterations = 1.0 total cpu time spent up to now is 3.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev): -10.5688 0.7962 0.9747 6.8364 10.1335 10.1335 11.8711 12.8019 15.8914 17.7239 17.7239 17.9544 17.9545 18.7528 18.9987 21.8862 22.5821 24.8569 25.6251 25.6251 highest occupied, lowest unoccupied level (ev): -10.5688 0.7962 ! total energy = -2.41472317 Ry Harris-Foulkes estimate = -2.41472271 Ry estimated scf accuracy < 1.9E-09 Ry convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000003 -0.00000003 -0.01063881 atom 2 type 1 force = 0.00000003 0.00000003 0.01063881 Total force = 0.015046 Total SCF correction = 0.000040 The old energy is: -2.41254010 Ry The new energy is: -2.41472317 Ry The possibility to accept this step is: 1.9096121 Nervously waiting for the fate ... The fate says: 0.7744407 The new config is accepted The current acceptance is : 0.750000 Entering Dynamics: iteration = 9 |F| = 1.5045548023759178E-002 |CHI| = 6.4853007932518421E-003 ATOMIC_POSITIONS (angstrom) H 1.500000000 1.500000000 2.900934015 0 0 1 H 1.500000000 1.500000000 2.099065985 0 0 1 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 3.1 secs per-process dynamical memory: 4.8 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 total cpu time spent up to now is 3.2 secs total energy = -2.41481686 Ry Harris-Foulkes estimate = -2.41482344 Ry estimated scf accuracy < 0.00002399 Ry iteration # 2 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3.2 secs total energy = -2.41481356 Ry Harris-Foulkes estimate = -2.41481738 Ry estimated scf accuracy < 0.00000807 Ry iteration # 3 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.03E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3.3 secs total energy = -2.41481453 Ry Harris-Foulkes estimate = -2.41481450 Ry estimated scf accuracy < 0.00000005 Ry iteration # 4 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.64E-09, avg # of iterations = 1.0 total cpu time spent up to now is 3.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev): -10.5950 0.7880 1.0157 6.8384 10.1391 10.1391 11.8768 12.8492 15.8882 17.7382 17.7382 17.9565 17.9565 18.7614 19.0024 21.8992 22.5924 24.8656 25.6311 25.6311 highest occupied, lowest unoccupied level (ev): -10.5950 0.7880 ! total energy = -2.41481455 Ry Harris-Foulkes estimate = -2.41481453 Ry estimated scf accuracy < 5.8E-11 Ry convergence has been achieved in 4 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000002 -0.00000002 -0.00445257 atom 2 type 1 force = 0.00000002 0.00000002 0.00445257 Total force = 0.006297 Total SCF correction = 0.000009 The old energy is: -2.41472317 Ry The new energy is: -2.41481455 Ry The possibility to accept this step is: 1.0248833 Nervously waiting for the fate ... The fate says: 0.9059375 The new config is accepted The current acceptance is : 0.777778 Entering Dynamics: iteration = 10 |F| = 6.2968840623603460E-003 |CHI| = 7.0972646712192441E-003 ATOMIC_POSITIONS (angstrom) H 1.500000000 1.500000000 2.901233505 0 0 1 H 1.500000000 1.500000000 2.098766495 0 0 1 The maximum number of steps has been reached. End of molecular dynamics calculation Writing output data file pwscf.save init_run : 0.13s CPU 0.11s WALL ( 1 calls) electrons : 4.11s CPU 2.36s WALL ( 10 calls) update_pot : 0.53s CPU 0.49s WALL ( 9 calls) forces : 0.26s CPU 0.19s WALL ( 10 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.05s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 0.70s CPU 0.64s WALL ( 52 calls) sum_band : 1.03s CPU 0.31s WALL ( 52 calls) v_of_rho : 2.00s CPU 1.31s WALL ( 62 calls) newd : 0.28s CPU 0.07s WALL ( 62 calls) mix_rho : 0.08s CPU 0.08s WALL ( 52 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.00s WALL ( 105 calls) regterg : 0.68s CPU 0.60s WALL ( 52 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 52 calls) addusdens : 0.24s CPU 0.06s WALL ( 52 calls) Called by *egterg: h_psi : 0.46s CPU 0.39s WALL ( 129 calls) s_psi : 0.00s CPU 0.00s WALL ( 129 calls) g_psi : 0.00s CPU 0.00s WALL ( 76 calls) rdiaghg : 0.06s CPU 0.06s WALL ( 119 calls) Called by h_psi: h_psi:pot : 0.45s CPU 0.39s WALL ( 129 calls) h_psi:calbec : 0.01s CPU 0.01s WALL ( 129 calls) vloc_psi : 0.45s CPU 0.38s WALL ( 129 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 129 calls) General routines calbec : 0.03s CPU 0.01s WALL ( 221 calls) fft : 1.66s CPU 0.74s WALL ( 981 calls) ffts : 0.07s CPU 0.03s WALL ( 114 calls) fftw : 0.67s CPU 0.40s WALL ( 2884 calls) interpolate : 0.38s CPU 0.13s WALL ( 114 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls) PWSCF : 5.23s CPU 3.37s WALL This run was terminated on: 23:48:58 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=