Program PWSCF v.6.1 (svn rev. 13369) starts on 3Mar2017 at 0: 2:12 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 vdw4.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 IMPORTANT: XC functional enforced from input : Exchange-correlation = VDW-DF-OB86 ( 1 4 24 0 1 0) Any further DFT definition will be discarded Please, verify this is what you really want file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 265 187 61 9583 5211 1107 bravais-lattice index = 4 lattice parameter (alat) = 4.6412 a.u. unit-cell volume = 236.0493 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 16.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 180.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = VDW-DF-OB86 ( 1 4 24 0 1 0) nstep = 50 celldm(1)= 4.641170 celldm(2)= 0.000000 celldm(3)= 2.726400 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) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.726400 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 -0.000000 0.366784 ) PseudoPot. # 1 for C read from file: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/C.pbe-rrkjus.UPF MD5 check sum: 00fb224312de0c5b6853bd333518df6f Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 627 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients vdW kernel table read from file vdW_kernel_table MD5 check sum: 48e77a2e26edf626eeb0eaa751ad5cac atomic species valence mass pseudopotential C 4.00 12.00000 C ( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.0000000 0.5773503 0.0000000 ) 3 C tau( 3) = ( 0.0000000 0.0000000 1.3632000 ) 4 C tau( 4) = ( 0.5000000 0.2886751 1.3632000 ) number of k points= 12 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.2165064 0.0458480), wk = 0.1250000 k( 2) = ( 0.1250000 0.2165064 0.1375440), wk = 0.1250000 k( 3) = ( 0.1250000 0.5051815 0.0458480), wk = 0.2500000 k( 4) = ( 0.1250000 0.5051815 0.1375440), wk = 0.2500000 k( 5) = ( 0.1250000 -0.3608439 0.0458480), wk = 0.2500000 k( 6) = ( 0.1250000 -0.3608439 0.1375440), wk = 0.2500000 k( 7) = ( 0.1250000 -0.0721688 0.0458480), wk = 0.1250000 k( 8) = ( 0.1250000 -0.0721688 0.1375440), wk = 0.1250000 k( 9) = ( 0.3750000 0.6495191 0.0458480), wk = 0.1250000 k( 10) = ( 0.3750000 0.6495191 0.1375440), wk = 0.1250000 k( 11) = ( 0.3750000 -0.2165064 0.0458480), wk = 0.1250000 k( 12) = ( 0.3750000 -0.2165064 0.1375440), wk = 0.1250000 Dense grid: 9583 G-vectors FFT dimensions: ( 20, 20, 60) Smooth grid: 5211 G-vectors FFT dimensions: ( 18, 18, 45) Estimated max dynamical RAM per process > 7.49MB Initial potential from superposition of free atoms starting charge 15.99979, renormalised to 16.00000 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % % % You are using vdW-DF, which was implemented by the Thonhauser group. % % Please cite the following two papers that made this development % % possible and the two reviews that describe the various versions: % % % % T. Thonhauser et al., PRL 115, 136402 (2015). % % T. Thonhauser et al., PRB 76, 125112 (2007). % % K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). % % D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). % % % % % % If you are calculating the stress with vdW-DF, please also cite: % % % % R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012). % % % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 0.9 secs per-process dynamical memory: 28.0 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 1.2 secs total energy = -45.57581281 Ry Harris-Foulkes estimate = -45.80874484 Ry estimated scf accuracy < 0.39964689 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-03, avg # of iterations = 2.0 total cpu time spent up to now is 1.5 secs total energy = -45.63712115 Ry Harris-Foulkes estimate = -45.63701450 Ry estimated scf accuracy < 0.00521557 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-05, avg # of iterations = 2.2 total cpu time spent up to now is 1.8 secs total energy = -45.63779697 Ry Harris-Foulkes estimate = -45.63771424 Ry estimated scf accuracy < 0.00034625 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-06, avg # of iterations = 1.9 total cpu time spent up to now is 2.0 secs total energy = -45.63783845 Ry Harris-Foulkes estimate = -45.63783727 Ry estimated scf accuracy < 0.00000157 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.82E-09, avg # of iterations = 3.4 total cpu time spent up to now is 2.4 secs total energy = -45.63784080 Ry Harris-Foulkes estimate = -45.63784082 Ry estimated scf accuracy < 0.00000012 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-10, avg # of iterations = 3.4 total cpu time spent up to now is 2.8 secs total energy = -45.63784083 Ry Harris-Foulkes estimate = -45.63784089 Ry estimated scf accuracy < 0.00000015 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-10, avg # of iterations = 2.5 total cpu time spent up to now is 3.1 secs End of self-consistent calculation k = 0.1250 0.2165 0.0458 ( 646 PWs) bands (ev): -11.5460 -11.2788 -0.1688 0.7705 0.8112 1.6125 1.8346 1.8633 k = 0.1250 0.2165 0.1375 ( 654 PWs) bands (ev): -11.4710 -11.3604 0.2914 0.7820 0.8001 1.0198 1.8423 1.8542 k = 0.1250 0.5052 0.0458 ( 662 PWs) bands (ev): -7.9880 -7.7876 -5.0738 -4.9226 -0.4749 -0.3991 3.8766 5.0235 k = 0.1250 0.5052 0.1375 ( 662 PWs) bands (ev): -7.9309 -7.8480 -5.0309 -4.9682 -0.4531 -0.4217 4.2061 4.6844 k = 0.1250-0.3608 0.0458 ( 661 PWs) bands (ev): -10.0853 -9.8434 -2.0452 -1.9412 0.2991 0.3625 1.5727 3.2000 k = 0.1250-0.3608 0.1375 ( 657 PWs) bands (ev): -10.0171 -9.9169 -2.0151 -1.9720 0.3172 0.3435 1.9987 2.6649 k = 0.1250-0.0722 0.0458 ( 639 PWs) bands (ev): -12.2879 -12.0077 -1.0688 0.7739 2.5620 2.6067 3.2352 3.2677 k = 0.1250-0.0722 0.1375 ( 635 PWs) bands (ev): -12.2093 -12.0934 -0.5941 0.1576 2.5750 2.5936 3.2447 3.2582 k = 0.3750 0.6495 0.0458 ( 647 PWs) bands (ev): -6.3491 -6.2522 -5.4530 -5.4104 -2.7981 -2.7009 5.6161 6.2395 k = 0.3750 0.6495 0.1375 ( 662 PWs) bands (ev): -6.3171 -6.2766 -5.4466 -5.4285 -2.7712 -2.7308 5.8574 6.1302 k = 0.3750-0.2165 0.0458 ( 658 PWs) bands (ev): -9.3680 -9.1387 -3.7595 -3.6182 0.9062 0.9563 2.3778 3.8709 k = 0.3750-0.2165 0.1375 ( 656 PWs) bands (ev): -9.3031 -9.2082 -3.7190 -3.6606 0.9208 0.9415 2.7760 3.3897 highest occupied level (ev): 6.2395 ! total energy = -45.63784085 Ry Harris-Foulkes estimate = -45.63784085 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -11.04462403 Ry hartree contribution = 13.44911116 Ry xc contribution = -14.13319403 Ry ewald contribution = -33.90913395 Ry convergence has been achieved in 7 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 17.60 0.00021142 -0.00000000 0.00000000 31.10 -0.00 0.00 -0.00000000 0.00021142 0.00000000 -0.00 31.10 0.00 0.00000000 0.00000000 -0.00006389 0.00 0.00 -9.40 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -45.6378408492 Ry new trust radius = 0.0049082901 bohr new conv_thr = 0.0000000100 Ry new unit-cell volume = 235.67220 a.u.^3 ( 34.92302 Ang^3 ) density = 2.28233 g/cm^3 CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.722044997 ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C 0.000000000 0.000000000 1.361022498 C 0.500000000 0.288675135 1.361022498 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 15.97440, renormalised to 16.00000 total cpu time spent up to now is 4.3 secs per-process dynamical memory: 30.6 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.74E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4.8 secs total energy = -45.63783770 Ry Harris-Foulkes estimate = -45.65134769 Ry estimated scf accuracy < 0.00001086 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-08, avg # of iterations = 3.3 total cpu time spent up to now is 5.2 secs total energy = -45.63786558 Ry Harris-Foulkes estimate = -45.63787156 Ry estimated scf accuracy < 0.00001588 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-08, avg # of iterations = 1.8 total cpu time spent up to now is 5.4 secs total energy = -45.63786328 Ry Harris-Foulkes estimate = -45.63786620 Ry estimated scf accuracy < 0.00000438 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-08, avg # of iterations = 2.0 total cpu time spent up to now is 5.8 secs total energy = -45.63786415 Ry Harris-Foulkes estimate = -45.63786421 Ry estimated scf accuracy < 0.00000010 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-10, avg # of iterations = 2.5 total cpu time spent up to now is 6.1 secs End of self-consistent calculation k = 0.1250 0.2165 0.0459 ( 646 PWs) bands (ev): -11.5293 -11.2587 -0.1569 0.7887 0.8301 1.6386 1.8530 1.8821 k = 0.1250 0.2165 0.1378 ( 654 PWs) bands (ev): -11.4533 -11.3414 0.3068 0.8004 0.8188 1.0410 1.8607 1.8729 k = 0.1250 0.5052 0.0459 ( 662 PWs) bands (ev): -7.9709 -7.7679 -5.0563 -4.9031 -0.4569 -0.3800 3.8898 5.0461 k = 0.1250 0.5052 0.1378 ( 662 PWs) bands (ev): -7.9131 -7.8291 -5.0128 -4.9494 -0.4348 -0.4029 4.2221 4.7044 k = 0.1250-0.3608 0.0459 ( 661 PWs) bands (ev): -10.0685 -9.8234 -2.0274 -1.9219 0.3172 0.3816 1.5849 3.2255 k = 0.1250-0.3608 0.1378 ( 657 PWs) bands (ev): -9.9993 -9.8979 -1.9969 -1.9532 0.3356 0.3623 2.0142 2.6858 k = 0.1250-0.0722 0.0459 ( 639 PWs) bands (ev): -12.2712 -11.9876 -1.0569 0.8004 2.5802 2.6257 3.2536 3.2866 k = 0.1250-0.0722 0.1378 ( 635 PWs) bands (ev): -12.1918 -12.0744 -0.5787 0.1788 2.5935 2.6123 3.2632 3.2769 k = 0.3750 0.6495 0.0459 ( 647 PWs) bands (ev): -6.3315 -6.2333 -5.4347 -5.3915 -2.7803 -2.6817 5.6301 6.2586 k = 0.3750 0.6495 0.1378 ( 662 PWs) bands (ev): -6.2990 -6.2579 -5.4282 -5.4099 -2.7530 -2.7121 5.8739 6.1492 k = 0.3750-0.2165 0.0459 ( 658 PWs) bands (ev): -9.3510 -9.1188 -3.7420 -3.5987 0.9244 0.9752 2.3903 3.8956 k = 0.3750-0.2165 0.1378 ( 656 PWs) bands (ev): -9.2854 -9.1893 -3.7010 -3.6417 0.9392 0.9603 2.7917 3.4103 highest occupied level (ev): 6.2586 ! total energy = -45.63786417 Ry Harris-Foulkes estimate = -45.63786418 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -10.92049467 Ry hartree contribution = 13.39794199 Ry xc contribution = -14.13352725 Ry ewald contribution = -33.98178424 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 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 17.77 0.00021158 -0.00000000 0.00000000 31.12 -0.00 0.00 -0.00000000 0.00021158 -0.00000000 -0.00 31.12 -0.00 0.00000000 -0.00000000 -0.00006079 0.00 -0.00 -8.94 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -45.6378408492 Ry enthalpy new = -45.6378641738 Ry CASE: enthalpy_new < enthalpy_old WARNING: bfgs curvature condition failed, Theta= 0.841 new trust radius = 0.0054034364 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 235.25745 a.u.^3 ( 34.86156 Ang^3 ) density = 2.28635 g/cm^3 CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.717254493 ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C 0.000000000 0.000000000 1.358627247 C 0.500000000 0.288675135 1.358627247 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 15.97179, renormalised to 16.00000 total cpu time spent up to now is 7.5 secs per-process dynamical memory: 30.6 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.21E-08, avg # of iterations = 1.0 total cpu time spent up to now is 8.0 secs total energy = -45.63785598 Ry Harris-Foulkes estimate = -45.65254669 Ry estimated scf accuracy < 0.00001325 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.28E-08, avg # of iterations = 3.2 total cpu time spent up to now is 8.4 secs total energy = -45.63788976 Ry Harris-Foulkes estimate = -45.63789699 Ry estimated scf accuracy < 0.00001917 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.28E-08, avg # of iterations = 1.7 total cpu time spent up to now is 8.6 secs total energy = -45.63788699 Ry Harris-Foulkes estimate = -45.63789050 Ry estimated scf accuracy < 0.00000527 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-08, avg # of iterations = 2.0 total cpu time spent up to now is 8.9 secs total energy = -45.63788803 Ry Harris-Foulkes estimate = -45.63788811 Ry estimated scf accuracy < 0.00000012 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.44E-10, avg # of iterations = 2.5 total cpu time spent up to now is 9.3 secs total energy = -45.63788806 Ry Harris-Foulkes estimate = -45.63788806 Ry estimated scf accuracy < 1.2E-09 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-12, avg # of iterations = 2.1 total cpu time spent up to now is 9.5 secs total energy = -45.63788806 Ry Harris-Foulkes estimate = -45.63788806 Ry estimated scf accuracy < 1.3E-09 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-12, avg # of iterations = 2.3 total cpu time spent up to now is 9.9 secs End of self-consistent calculation k = 0.1250 0.2165 0.0460 ( 646 PWs) bands (ev): -11.5112 -11.2369 -0.1439 0.8085 0.8505 1.6673 1.8728 1.9025 k = 0.1250 0.2165 0.1380 ( 654 PWs) bands (ev): -11.4342 -11.3208 0.3237 0.8203 0.8390 1.0642 1.8807 1.8930 k = 0.1250 0.5052 0.0460 ( 662 PWs) bands (ev): -7.9523 -7.7465 -5.0374 -4.8820 -0.4374 -0.3593 3.9042 5.0708 k = 0.1250 0.5052 0.1380 ( 662 PWs) bands (ev): -7.8937 -7.8085 -4.9933 -4.9289 -0.4150 -0.3826 4.2396 4.7263 k = 0.1250-0.3608 0.0460 ( 661 PWs) bands (ev): -10.0502 -9.8018 -2.0082 -1.9011 0.3368 0.4021 1.5983 3.2534 k = 0.1250-0.3608 0.1380 ( 657 PWs) bands (ev): -9.9802 -9.8774 -1.9773 -1.9329 0.3554 0.3825 2.0312 2.7086 k = 0.1250-0.0722 0.0460 ( 639 PWs) bands (ev): -12.2532 -11.9657 -1.0441 0.8294 2.5999 2.6461 3.2734 3.3070 k = 0.1250-0.0722 0.1380 ( 635 PWs) bands (ev): -12.1727 -12.0538 -0.5619 0.2021 2.6134 2.6326 3.2832 3.2971 k = 0.3750 0.6495 0.0460 ( 647 PWs) bands (ev): -6.3124 -6.2127 -5.4148 -5.3711 -2.7610 -2.6609 5.6453 6.2793 k = 0.3750 0.6495 0.1380 ( 662 PWs) bands (ev): -6.2794 -6.2377 -5.4084 -5.3898 -2.7333 -2.6918 5.8919 6.1699 k = 0.3750-0.2165 0.0460 ( 658 PWs) bands (ev): -9.3327 -9.0972 -3.7230 -3.5777 0.9441 0.9958 2.4039 3.9227 k = 0.3750-0.2165 0.1380 ( 656 PWs) bands (ev): -9.2661 -9.1687 -3.6814 -3.6213 0.9592 0.9806 2.8088 3.4329 highest occupied level (ev): 6.2793 ! total energy = -45.63788806 Ry Harris-Foulkes estimate = -45.63788806 Ry estimated scf accuracy < 7.8E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -10.78418254 Ry hartree contribution = 13.34193654 Ry xc contribution = -14.13394190 Ry ewald contribution = -34.06170017 Ry convergence has been achieved in 7 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 18.05 0.00021172 0.00000000 -0.00000000 31.14 0.00 -0.00 0.00000000 0.00021172 0.00000000 0.00 31.14 0.00 -0.00000000 0.00000000 -0.00005536 -0.00 0.00 -8.14 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -45.6378641738 Ry enthalpy new = -45.6378880625 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0081122961 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 234.63531 a.u.^3 ( 34.76937 Ang^3 ) density = 2.29242 g/cm^3 CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.710068738 ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C 0.000000000 -0.000000000 1.355034369 C 0.500000000 0.288675135 1.355034369 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 15.95758, renormalised to 16.00000 total cpu time spent up to now is 11.2 secs per-process dynamical memory: 30.6 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 total cpu time spent up to now is 11.5 secs total energy = -45.63784909 Ry Harris-Foulkes estimate = -45.65951350 Ry estimated scf accuracy < 0.00002921 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-07, avg # of iterations = 3.3 total cpu time spent up to now is 11.8 secs total energy = -45.63792417 Ry Harris-Foulkes estimate = -45.63794021 Ry estimated scf accuracy < 0.00004264 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-07, avg # of iterations = 1.7 total cpu time spent up to now is 12.1 secs total energy = -45.63791789 Ry Harris-Foulkes estimate = -45.63792579 Ry estimated scf accuracy < 0.00001179 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-08, avg # of iterations = 2.0 total cpu time spent up to now is 12.4 secs total energy = -45.63792026 Ry Harris-Foulkes estimate = -45.63792049 Ry estimated scf accuracy < 0.00000035 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-09, avg # of iterations = 2.6 total cpu time spent up to now is 12.7 secs total energy = -45.63792035 Ry Harris-Foulkes estimate = -45.63792035 Ry estimated scf accuracy < 5.9E-09 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-11, avg # of iterations = 1.6 total cpu time spent up to now is 13.0 secs total energy = -45.63792035 Ry Harris-Foulkes estimate = -45.63792035 Ry estimated scf accuracy < 4.9E-09 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-11, avg # of iterations = 2.2 total cpu time spent up to now is 13.3 secs total energy = -45.63792035 Ry Harris-Foulkes estimate = -45.63792035 Ry estimated scf accuracy < 1.7E-10 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-12, avg # of iterations = 3.4 total cpu time spent up to now is 13.7 secs total energy = -45.63792035 Ry Harris-Foulkes estimate = -45.63792035 Ry estimated scf accuracy < 3.4E-10 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-12, avg # of iterations = 2.5 total cpu time spent up to now is 14.0 secs total energy = -45.63792035 Ry Harris-Foulkes estimate = -45.63792035 Ry estimated scf accuracy < 1.0E-09 Ry iteration # 10 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-12, avg # of iterations = 3.4 total cpu time spent up to now is 14.3 secs End of self-consistent calculation k = 0.1250 0.2165 0.0461 ( 646 PWs) bands (ev): -11.4838 -11.2039 -0.1243 0.8384 0.8815 1.7108 1.9030 1.9334 k = 0.1250 0.2165 0.1384 ( 654 PWs) bands (ev): -11.4053 -11.2895 0.3491 0.8506 0.8697 1.0993 1.9111 1.9237 k = 0.1250 0.5052 0.0461 ( 662 PWs) bands (ev): -7.9242 -7.7140 -5.0087 -4.8499 -0.4079 -0.3279 3.9260 5.1083 k = 0.1250 0.5052 0.1384 ( 662 PWs) bands (ev): -7.8644 -7.7774 -4.9637 -4.8979 -0.3848 -0.3517 4.2661 4.7594 k = 0.1250-0.3608 0.0461 ( 661 PWs) bands (ev): -10.0225 -9.7689 -1.9790 -1.8694 0.3665 0.4335 1.6184 3.2956 k = 0.1250-0.3608 0.1384 ( 657 PWs) bands (ev): -9.9510 -9.8461 -1.9473 -1.9019 0.3856 0.4134 2.0569 2.7432 k = 0.1250-0.0722 0.0461 ( 639 PWs) bands (ev): -12.2259 -11.9325 -1.0246 0.8733 2.6299 2.6773 3.3036 3.3380 k = 0.1250-0.0722 0.1384 ( 635 PWs) bands (ev): -12.1438 -12.0225 -0.5364 0.2374 2.6438 2.6634 3.3136 3.3279 k = 0.3750 0.6495 0.0461 ( 647 PWs) bands (ev): -6.2833 -6.1815 -5.3846 -5.3400 -2.7317 -2.6294 5.6682 6.3108 k = 0.3750 0.6495 0.1384 ( 662 PWs) bands (ev): -6.2495 -6.2069 -5.3782 -5.3592 -2.7034 -2.6609 5.9191 6.2013 k = 0.3750-0.2165 0.0461 ( 658 PWs) bands (ev): -9.3048 -9.0645 -3.6942 -3.5456 0.9740 1.0270 2.4245 3.9637 k = 0.3750-0.2165 0.1384 ( 656 PWs) bands (ev): -9.2369 -9.1374 -3.6517 -3.5902 0.9894 1.0114 2.8347 3.4671 highest occupied level (ev): 6.3108 ! total energy = -45.63792035 Ry Harris-Foulkes estimate = -45.63792035 Ry estimated scf accuracy < 2.5E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -10.57974190 Ry hartree contribution = 13.25793799 Ry xc contribution = -14.13454117 Ry ewald contribution = -34.18157527 Ry convergence has been achieved in 10 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 18.41 0.00021191 -0.00000000 0.00000000 31.17 -0.00 0.00 -0.00000000 0.00021191 0.00000000 -0.00 31.17 0.00 0.00000000 0.00000000 -0.00004845 0.00 0.00 -7.13 number of scf cycles = 4 number of bfgs steps = 3 enthalpy old = -45.6378880625 Ry enthalpy new = -45.6379203524 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0121845658 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 233.70210 a.u.^3 ( 34.63108 Ang^3 ) density = 2.30157 g/cm^3 CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.699290105 ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C 0.000000000 -0.000000000 1.349645052 C 0.500000000 0.288675135 1.349645052 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 15.93611, renormalised to 16.00000 total cpu time spent up to now is 15.6 secs per-process dynamical memory: 31.2 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 total cpu time spent up to now is 15.9 secs total energy = -45.63780093 Ry Harris-Foulkes estimate = -45.66945877 Ry estimated scf accuracy < 0.00006538 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-07, avg # of iterations = 3.3 total cpu time spent up to now is 16.3 secs total energy = -45.63796913 Ry Harris-Foulkes estimate = -45.63800490 Ry estimated scf accuracy < 0.00009508 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-07, avg # of iterations = 1.6 total cpu time spent up to now is 16.5 secs total energy = -45.63795512 Ry Harris-Foulkes estimate = -45.63797274 Ry estimated scf accuracy < 0.00002630 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-07, avg # of iterations = 2.0 total cpu time spent up to now is 16.9 secs total energy = -45.63796041 Ry Harris-Foulkes estimate = -45.63796091 Ry estimated scf accuracy < 0.00000076 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-09, avg # of iterations = 2.6 total cpu time spent up to now is 17.2 secs total energy = -45.63796061 Ry Harris-Foulkes estimate = -45.63796061 Ry estimated scf accuracy < 0.00000001 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.60E-11, avg # of iterations = 1.5 total cpu time spent up to now is 17.5 secs total energy = -45.63796061 Ry Harris-Foulkes estimate = -45.63796061 Ry estimated scf accuracy < 0.00000001 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-11, avg # of iterations = 2.2 total cpu time spent up to now is 17.8 secs total energy = -45.63796061 Ry Harris-Foulkes estimate = -45.63796061 Ry estimated scf accuracy < 2.5E-10 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-12, avg # of iterations = 3.5 total cpu time spent up to now is 18.1 secs total energy = -45.63796061 Ry Harris-Foulkes estimate = -45.63796061 Ry estimated scf accuracy < 6.8E-10 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-12, avg # of iterations = 3.7 total cpu time spent up to now is 18.5 secs total energy = -45.63796061 Ry Harris-Foulkes estimate = -45.63796061 Ry estimated scf accuracy < 1.3E-09 Ry iteration # 10 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-12, avg # of iterations = 3.4 total cpu time spent up to now is 18.9 secs End of self-consistent calculation k = 0.1250 0.2165 0.0463 ( 646 PWs) bands (ev): -11.4424 -11.1538 -0.0947 0.8837 0.9283 1.7767 1.9487 1.9802 k = 0.1250 0.2165 0.1389 ( 654 PWs) bands (ev): -11.3615 -11.2422 0.3876 0.8963 0.9162 1.1524 1.9570 1.9701 k = 0.1250 0.5052 0.0463 ( 662 PWs) bands (ev): -7.8818 -7.6648 -4.9655 -4.8013 -0.3632 -0.2803 3.9587 5.1649 k = 0.1250 0.5052 0.1389 ( 662 PWs) bands (ev): -7.8201 -7.7303 -4.9190 -4.8510 -0.3394 -0.3050 4.3060 4.8095 k = 0.1250-0.3608 0.0463 ( 661 PWs) bands (ev): -9.9807 -9.7192 -1.9349 -1.8215 0.4114 0.4808 1.6487 3.3596 k = 0.1250-0.3608 0.1389 ( 657 PWs) bands (ev): -9.9071 -9.7989 -1.9021 -1.8552 0.4312 0.4600 2.0956 2.7956 k = 0.1250-0.0722 0.0463 ( 639 PWs) bands (ev): -12.1847 -11.8823 -0.9954 0.9400 2.6752 2.7244 3.3491 3.3849 k = 0.1250-0.0722 0.1389 ( 635 PWs) bands (ev): -12.1002 -11.9751 -0.4980 0.2908 2.6896 2.7099 3.3596 3.3744 k = 0.3750 0.6495 0.0463 ( 647 PWs) bands (ev): -6.2396 -6.1344 -5.3390 -5.2930 -2.6874 -2.5816 5.7027 6.3583 k = 0.3750 0.6495 0.1389 ( 662 PWs) bands (ev): -6.2045 -6.1605 -5.3326 -5.3130 -2.6582 -2.6143 5.9602 6.2487 k = 0.3750-0.2165 0.0463 ( 658 PWs) bands (ev): -9.2628 -9.0149 -3.6508 -3.4972 1.0191 1.0742 2.4555 4.0257 k = 0.3750-0.2165 0.1389 ( 656 PWs) bands (ev): -9.1929 -9.0902 -3.6069 -3.5433 1.0352 1.0580 2.8737 3.5188 highest occupied level (ev): 6.3583 ! total energy = -45.63796061 Ry Harris-Foulkes estimate = -45.63796061 Ry estimated scf accuracy < 1.7E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -10.27340206 Ry hartree contribution = 13.13229412 Ry xc contribution = -14.13546193 Ry ewald contribution = -34.36139075 Ry convergence has been achieved in 10 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 18.95 0.00021214 -0.00000000 -0.00000000 31.21 -0.00 -0.00 -0.00000000 0.00021214 0.00000000 -0.00 31.21 0.00 -0.00000000 0.00000000 -0.00003775 -0.00 0.00 -5.55 number of scf cycles = 5 number of bfgs steps = 4 enthalpy old = -45.6379203524 Ry enthalpy new = -45.6379606105 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0183133033 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 232.30230 a.u.^3 ( 34.42365 Ang^3 ) density = 2.31544 g/cm^3 CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.683122155 ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C -0.000000000 -0.000000000 1.341561077 C 0.500000000 0.288675135 1.341561077 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 15.90359, renormalised to 16.00000 total cpu time spent up to now is 20.1 secs per-process dynamical memory: 31.2 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 total cpu time spent up to now is 20.5 secs total energy = -45.63764354 Ry Harris-Foulkes estimate = -45.68323361 Ry estimated scf accuracy < 0.00014727 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-07, avg # of iterations = 3.3 total cpu time spent up to now is 20.8 secs total energy = -45.63802089 Ry Harris-Foulkes estimate = -45.63810097 Ry estimated scf accuracy < 0.00021285 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-07, avg # of iterations = 1.6 total cpu time spent up to now is 21.1 secs total energy = -45.63798958 Ry Harris-Foulkes estimate = -45.63802897 Ry estimated scf accuracy < 0.00005881 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-07, avg # of iterations = 2.0 total cpu time spent up to now is 21.4 secs total energy = -45.63800141 Ry Harris-Foulkes estimate = -45.63800256 Ry estimated scf accuracy < 0.00000176 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 2.5 total cpu time spent up to now is 21.7 secs total energy = -45.63800186 Ry Harris-Foulkes estimate = -45.63800186 Ry estimated scf accuracy < 0.00000003 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-10, avg # of iterations = 1.7 total cpu time spent up to now is 22.0 secs total energy = -45.63800185 Ry Harris-Foulkes estimate = -45.63800186 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-10, avg # of iterations = 1.0 total cpu time spent up to now is 22.3 secs total energy = -45.63800184 Ry Harris-Foulkes estimate = -45.63800185 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.50E-11, avg # of iterations = 2.0 total cpu time spent up to now is 22.6 secs total energy = -45.63800185 Ry Harris-Foulkes estimate = -45.63800185 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.50E-11, avg # of iterations = 1.0 total cpu time spent up to now is 22.8 secs total energy = -45.63800185 Ry Harris-Foulkes estimate = -45.63800185 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-11, avg # of iterations = 1.0 total cpu time spent up to now is 23.1 secs total energy = -45.63800185 Ry Harris-Foulkes estimate = -45.63800185 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-11, avg # of iterations = 1.0 total cpu time spent up to now is 23.3 secs total energy = -45.63800185 Ry Harris-Foulkes estimate = -45.63800185 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-11, avg # of iterations = 1.0 total cpu time spent up to now is 23.6 secs total energy = -45.63800184 Ry Harris-Foulkes estimate = -45.63800185 Ry estimated scf accuracy < 9.3E-09 Ry iteration # 13 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-11, avg # of iterations = 1.0 total cpu time spent up to now is 23.9 secs total energy = -45.63800185 Ry Harris-Foulkes estimate = -45.63800184 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-11, avg # of iterations = 2.2 total cpu time spent up to now is 24.2 secs total energy = -45.63800185 Ry Harris-Foulkes estimate = -45.63800185 Ry estimated scf accuracy < 6.0E-10 Ry iteration # 15 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-12, avg # of iterations = 2.5 total cpu time spent up to now is 24.5 secs total energy = -45.63800185 Ry Harris-Foulkes estimate = -45.63800185 Ry estimated scf accuracy < 3.9E-10 Ry iteration # 16 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-12, avg # of iterations = 2.5 total cpu time spent up to now is 24.7 secs End of self-consistent calculation k = 0.1250 0.2165 0.0466 ( 646 PWs) bands (ev): -11.3798 -11.0778 -0.0503 0.9523 0.9994 1.8771 2.0178 2.0512 k = 0.1250 0.2165 0.1398 ( 654 PWs) bands (ev): -11.2954 -11.1704 0.4458 0.9656 0.9866 1.2331 2.0266 2.0405 k = 0.1250 0.5052 0.0466 ( 662 PWs) bands (ev): -7.8176 -7.5900 -4.9000 -4.7276 -0.2956 -0.2082 4.0080 5.2508 k = 0.1250 0.5052 0.1398 ( 662 PWs) bands (ev): -7.7530 -7.6588 -4.8512 -4.7799 -0.2705 -0.2343 4.3664 4.8855 k = 0.1250-0.3608 0.0466 ( 661 PWs) bands (ev): -9.9175 -9.6436 -1.8681 -1.7488 0.4794 0.5527 1.6943 3.4570 k = 0.1250-0.3608 0.1398 ( 657 PWs) bands (ev): -9.8406 -9.7272 -1.8337 -1.7843 0.5003 0.5306 2.1542 2.8751 k = 0.1250-0.0722 0.0466 ( 639 PWs) bands (ev): -12.1224 -11.8060 -0.9513 1.0414 2.7438 2.7958 3.4181 3.4561 k = 0.1250-0.0722 0.1398 ( 635 PWs) bands (ev): -12.0342 -11.9033 -0.4398 0.3719 2.7590 2.7805 3.4292 3.4450 k = 0.3750 0.6495 0.0466 ( 647 PWs) bands (ev): -6.1733 -6.0630 -5.2698 -5.2218 -2.6205 -2.5092 5.7546 6.4300 k = 0.3750 0.6495 0.1398 ( 662 PWs) bands (ev): -6.1363 -6.0900 -5.2636 -5.2430 -2.5898 -2.5436 6.0224 6.3206 k = 0.3750-0.2165 0.0466 ( 658 PWs) bands (ev): -9.1994 -8.9395 -3.5851 -3.4236 1.0875 1.1459 2.5022 4.1201 k = 0.3750-0.2165 0.1398 ( 656 PWs) bands (ev): -9.1262 -9.0186 -3.5390 -3.4722 1.1045 1.1287 2.9328 3.5974 highest occupied level (ev): 6.4300 ! total energy = -45.63800185 Ry Harris-Foulkes estimate = -45.63800185 Ry estimated scf accuracy < 8.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -9.81460309 Ry hartree contribution = 12.94460969 Ry xc contribution = -14.13688789 Ry ewald contribution = -34.63112056 Ry convergence has been achieved in 16 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 19.79 0.00021236 -0.00000000 0.00000000 31.24 -0.00 0.00 -0.00000000 0.00021236 0.00000000 -0.00 31.24 0.00 0.00000000 0.00000000 -0.00002113 0.00 0.00 -3.11 number of scf cycles = 6 number of bfgs steps = 5 enthalpy old = -45.6379606105 Ry enthalpy new = -45.6380018487 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0233372279 bohr new conv_thr = 1.0E-10 Ry new unit-cell volume = 230.52383 a.u.^3 ( 34.16011 Ang^3 ) density = 2.33330 g/cm^3 CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.662580616 ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C -0.000000000 -0.000000000 1.331290308 C 0.500000000 0.288675135 1.331290308 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential extrapolated charge 15.87656, renormalised to 16.00000 total cpu time spent up to now is 26.0 secs per-process dynamical memory: 31.2 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.1 total cpu time spent up to now is 26.4 secs total energy = -45.63744635 Ry Harris-Foulkes estimate = -45.69222798 Ry estimated scf accuracy < 0.00023591 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 3.2 total cpu time spent up to now is 26.7 secs total energy = -45.63804932 Ry Harris-Foulkes estimate = -45.63817686 Ry estimated scf accuracy < 0.00033923 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 1.3 total cpu time spent up to now is 27.0 secs total energy = -45.63799951 Ry Harris-Foulkes estimate = -45.63806230 Ry estimated scf accuracy < 0.00009380 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-07, avg # of iterations = 2.0 total cpu time spent up to now is 27.3 secs total energy = -45.63801850 Ry Harris-Foulkes estimate = -45.63802032 Ry estimated scf accuracy < 0.00000288 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-08, avg # of iterations = 2.4 total cpu time spent up to now is 27.6 secs total energy = -45.63801912 Ry Harris-Foulkes estimate = -45.63801913 Ry estimated scf accuracy < 7.9E-09 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-11, avg # of iterations = 3.6 total cpu time spent up to now is 28.0 secs total energy = -45.63801913 Ry Harris-Foulkes estimate = -45.63801913 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-11, avg # of iterations = 2.5 total cpu time spent up to now is 28.3 secs total energy = -45.63801913 Ry Harris-Foulkes estimate = -45.63801913 Ry estimated scf accuracy < 2.5E-09 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-11, avg # of iterations = 2.4 total cpu time spent up to now is 28.6 secs End of self-consistent calculation k = 0.1250 0.2165 0.0469 ( 646 PWs) bands (ev): -11.2997 -10.9796 0.0066 1.0404 1.0909 2.0072 2.1068 2.1426 k = 0.1250 0.2165 0.1408 ( 654 PWs) bands (ev): -11.2104 -11.0780 0.5206 1.0547 1.0773 1.3374 2.1162 2.1310 k = 0.1250 0.5052 0.0469 ( 662 PWs) bands (ev): -7.7353 -7.4937 -4.8160 -4.6326 -0.2088 -0.1152 4.0710 5.3616 k = 0.1250 0.5052 0.1408 ( 662 PWs) bands (ev): -7.6669 -7.5668 -4.7642 -4.6883 -0.1819 -0.1431 4.4439 4.9836 k = 0.1250-0.3608 0.0469 ( 661 PWs) bands (ev): -9.8366 -9.5461 -1.7824 -1.6551 0.5667 0.6452 1.7526 3.5832 k = 0.1250-0.3608 0.1408 ( 657 PWs) bands (ev): -9.7551 -9.6350 -1.7457 -1.6930 0.5891 0.6216 2.2295 2.9778 k = 0.1250-0.0722 0.0469 ( 639 PWs) bands (ev): -12.0427 -11.7076 -0.8950 1.1730 2.8320 2.8878 3.5068 3.5477 k = 0.1250-0.0722 0.1408 ( 635 PWs) bands (ev): -11.9494 -11.8109 -0.3651 0.4767 2.8483 2.8714 3.5188 3.5357 k = 0.3750 0.6495 0.0469 ( 647 PWs) bands (ev): -6.0884 -5.9710 -5.1808 -5.1300 -2.5344 -2.4158 5.8209 6.5220 k = 0.3750 0.6495 0.1408 ( 662 PWs) bands (ev): -6.0487 -5.9994 -5.1747 -5.1529 -2.5018 -2.4526 6.1021 6.4131 k = 0.3750-0.2165 0.0469 ( 658 PWs) bands (ev): -9.1181 -8.8424 -3.5007 -3.3288 1.1754 1.2381 2.5618 4.2423 k = 0.3750-0.2165 0.1408 ( 656 PWs) bands (ev): -9.0405 -8.9265 -3.4517 -3.3806 1.1937 1.2196 3.0087 3.6988 highest occupied level (ev): 6.5220 ! total energy = -45.63801913 Ry Harris-Foulkes estimate = -45.63801913 Ry estimated scf accuracy < 5.8E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -9.23301260 Ry hartree contribution = 12.70762267 Ry xc contribution = -14.13880218 Ry ewald contribution = -34.97382702 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 20.94 0.00021248 0.00000000 0.00000000 31.26 0.00 0.00 0.00000000 0.00021248 -0.00000000 0.00 31.26 -0.00 0.00000000 -0.00000000 0.00000203 0.00 -0.00 0.30 bfgs converged in 7 scf cycles and 6 bfgs steps (criteria: energy < 1.0E-04 Ry, force < 1.0E-03Ry/Bohr, cell < 5.0E-01kbar) End of BFGS Geometry Optimization Final enthalpy = -45.6380191305 Ry Begin final coordinates new unit-cell volume = 230.52383 a.u.^3 ( 34.16011 Ang^3 ) density = 2.33330 g/cm^3 CELL_PARAMETERS (alat= 4.64117000) 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 2.662580616 ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 C 0.000000000 0.577350269 0.000000000 C -0.000000000 -0.000000000 1.331290308 C 0.500000000 0.288675135 1.331290308 End final coordinates A final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell Results may differ from those at the preceding step. G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 265 187 61 9389 5089 1069 bravais-lattice index = 4 lattice parameter (alat) = 4.6412 a.u. unit-cell volume = 230.5238 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 16.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 180.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = VDW-DF-OB86 ( 1 4 24 0 1 0) celldm(1)= 4.641170 celldm(2)= 0.000000 celldm(3)= 2.726400 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) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.662581 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 -0.000000 0.375575 ) PseudoPot. # 1 for C read from file: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/C.pbe-rrkjus.UPF MD5 check sum: 00fb224312de0c5b6853bd333518df6f Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 627 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients vdW kernel table read from file vdW_kernel_table MD5 check sum: 48e77a2e26edf626eeb0eaa751ad5cac atomic species valence mass pseudopotential C 4.00 12.00000 C ( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.0000000 0.5773503 0.0000000 ) 3 C tau( 3) = ( -0.0000000 -0.0000000 1.3312903 ) 4 C tau( 4) = ( 0.5000000 0.2886751 1.3312903 ) number of k points= 12 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.2165064 0.0469469), wk = 0.1250000 k( 2) = ( 0.1250000 0.2165064 0.1408408), wk = 0.1250000 k( 3) = ( 0.1250000 0.5051815 0.0469469), wk = 0.2500000 k( 4) = ( 0.1250000 0.5051815 0.1408408), wk = 0.2500000 k( 5) = ( 0.1250000 -0.3608439 0.0469469), wk = 0.2500000 k( 6) = ( 0.1250000 -0.3608439 0.1408408), wk = 0.2500000 k( 7) = ( 0.1250000 -0.0721688 0.0469469), wk = 0.1250000 k( 8) = ( 0.1250000 -0.0721688 0.1408408), wk = 0.1250000 k( 9) = ( 0.3750000 0.6495191 0.0469469), wk = 0.1250000 k( 10) = ( 0.3750000 0.6495191 0.1408408), wk = 0.1250000 k( 11) = ( 0.3750000 -0.2165064 0.0469469), wk = 0.1250000 k( 12) = ( 0.3750000 -0.2165064 0.1408408), wk = 0.1250000 Dense grid: 9389 G-vectors FFT dimensions: ( 20, 20, 54) Smooth grid: 5089 G-vectors FFT dimensions: ( 18, 18, 45) Estimated max dynamical RAM per process > 7.20MB Initial potential from superposition of free atoms starting charge 15.99979, renormalised to 16.00000 Starting wfc are 16 randomized atomic wfcs Writing output data file pwscf.save total cpu time spent up to now is 29.9 secs per-process dynamical memory: 26.1 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.2 total cpu time spent up to now is 30.4 secs total energy = -45.57761791 Ry Harris-Foulkes estimate = -45.80830943 Ry estimated scf accuracy < 0.39845432 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 2.0 total cpu time spent up to now is 30.7 secs total energy = -45.63713877 Ry Harris-Foulkes estimate = -45.63701254 Ry estimated scf accuracy < 0.00496330 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-05, avg # of iterations = 2.3 total cpu time spent up to now is 31.0 secs total energy = -45.63790990 Ry Harris-Foulkes estimate = -45.63783208 Ry estimated scf accuracy < 0.00030724 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-06, avg # of iterations = 2.2 total cpu time spent up to now is 31.3 secs total energy = -45.63794423 Ry Harris-Foulkes estimate = -45.63794380 Ry estimated scf accuracy < 0.00000320 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-08, avg # of iterations = 3.1 total cpu time spent up to now is 31.7 secs total energy = -45.63794604 Ry Harris-Foulkes estimate = -45.63794593 Ry estimated scf accuracy < 0.00000009 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-10, avg # of iterations = 2.5 total cpu time spent up to now is 32.0 secs total energy = -45.63794607 Ry Harris-Foulkes estimate = -45.63794607 Ry estimated scf accuracy < 6.3E-09 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-11, avg # of iterations = 2.2 total cpu time spent up to now is 32.3 secs total energy = -45.63794607 Ry Harris-Foulkes estimate = -45.63794607 Ry estimated scf accuracy < 2.7E-10 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-12, avg # of iterations = 2.5 total cpu time spent up to now is 32.7 secs End of self-consistent calculation k = 0.1250 0.2165 0.0469 ( 636 PWs) bands (ev): -11.2998 -10.9797 0.0067 1.0402 1.0908 2.0074 2.1067 2.1425 k = 0.1250 0.2165 0.1408 ( 636 PWs) bands (ev): -11.2105 -11.0781 0.5207 1.0546 1.0772 1.3375 2.1160 2.1309 k = 0.1250 0.5052 0.0469 ( 644 PWs) bands (ev): -7.7355 -7.4938 -4.8161 -4.6327 -0.2089 -0.1153 4.0712 5.3618 k = 0.1250 0.5052 0.1408 ( 649 PWs) bands (ev): -7.6670 -7.5669 -4.7643 -4.6884 -0.1820 -0.1433 4.4441 4.9838 k = 0.1250-0.3608 0.0469 ( 642 PWs) bands (ev): -9.8367 -9.5462 -1.7825 -1.6553 0.5666 0.6451 1.7528 3.5835 k = 0.1250-0.3608 0.1408 ( 644 PWs) bands (ev): -9.7553 -9.6351 -1.7459 -1.6931 0.5890 0.6215 2.2297 2.9780 k = 0.1250-0.0722 0.0469 ( 626 PWs) bands (ev): -12.0428 -11.7077 -0.8949 1.1732 2.8318 2.8877 3.5067 3.5476 k = 0.1250-0.0722 0.1408 ( 618 PWs) bands (ev): -11.9496 -11.8110 -0.3649 0.4769 2.8482 2.8713 3.5187 3.5356 k = 0.3750 0.6495 0.0469 ( 639 PWs) bands (ev): -6.0885 -5.9711 -5.1809 -5.1301 -2.5346 -2.4159 5.8211 6.5223 k = 0.3750 0.6495 0.1408 ( 646 PWs) bands (ev): -6.0488 -5.9995 -5.1749 -5.1530 -2.5020 -2.4527 6.1024 6.4134 k = 0.3750-0.2165 0.0469 ( 644 PWs) bands (ev): -9.1182 -8.8425 -3.5008 -3.3289 1.1752 1.2380 2.5620 4.2426 k = 0.3750-0.2165 0.1408 ( 638 PWs) bands (ev): -9.0407 -8.9266 -3.4519 -3.3807 1.1935 1.2196 3.0089 3.6990 highest occupied level (ev): 6.5223 ! total energy = -45.63794607 Ry Harris-Foulkes estimate = -45.63794607 Ry estimated scf accuracy < 1.7E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -9.23279929 Ry hartree contribution = 12.70740897 Ry xc contribution = -14.13872872 Ry ewald contribution = -34.97382702 Ry convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 20.47 0.00021120 -0.00000000 0.00000000 31.07 -0.00 0.00 -0.00000000 0.00021120 0.00000000 -0.00 31.07 0.00 0.00000000 0.00000000 -0.00000501 0.00 0.00 -0.74 Writing output data file pwscf.save init_run : 1.80s CPU 1.08s WALL ( 2 calls) electrons : 68.23s CPU 22.72s WALL ( 8 calls) update_pot : 2.49s CPU 2.48s WALL ( 6 calls) forces : 1.75s CPU 1.15s WALL ( 8 calls) stress : 5.76s CPU 4.17s WALL ( 8 calls) Called by init_run: wfcinit : 0.90s CPU 0.25s WALL ( 2 calls) potinit : 0.30s CPU 0.28s WALL ( 2 calls) Called by electrons: c_bands : 49.38s CPU 13.05s WALL ( 73 calls) sum_band : 10.32s CPU 2.94s WALL ( 73 calls) v_of_rho : 7.40s CPU 6.69s WALL ( 79 calls) newd : 1.64s CPU 0.49s WALL ( 79 calls) mix_rho : 0.12s CPU 0.12s WALL ( 73 calls) Called by c_bands: init_us_2 : 1.28s CPU 0.35s WALL ( 1968 calls) cegterg : 46.81s CPU 12.19s WALL ( 876 calls) Called by sum_band: sum_band:bec : 0.07s CPU 0.02s WALL ( 876 calls) addusdens : 1.62s CPU 0.43s WALL ( 73 calls) Called by *egterg: h_psi : 38.47s CPU 9.89s WALL ( 2945 calls) s_psi : 2.90s CPU 0.73s WALL ( 2945 calls) g_psi : 0.19s CPU 0.07s WALL ( 2045 calls) cdiaghg : 1.20s CPU 0.33s WALL ( 2825 calls) Called by h_psi: h_psi:pot : 38.35s CPU 9.85s WALL ( 2945 calls) h_psi:calbec : 2.86s CPU 0.71s WALL ( 2945 calls) vloc_psi : 32.48s CPU 8.38s WALL ( 2945 calls) add_vuspsi : 3.00s CPU 0.75s WALL ( 2945 calls) General routines calbec : 4.38s CPU 1.09s WALL ( 4301 calls) fft : 3.67s CPU 2.70s WALL ( 5612 calls) ffts : 0.17s CPU 0.05s WALL ( 152 calls) fftw : 33.67s CPU 8.63s WALL ( 47048 calls) interpolate : 0.50s CPU 0.13s WALL ( 152 calls) davcio : 0.00s CPU 0.00s WALL ( 24 calls) PWSCF : 1m21.19s CPU 0m33.22s WALL This run was terminated on: 0: 2:46 3Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=