Program PWSCF v.4.2 starts on 23Dec2010 at 16:52:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "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/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 2 processors R & G space division: proc/pool = 2 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 Waiting for input... file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm: we need at least 4 procs per pool a serial algorithm will be used warning: symmetry operation # 2 not allowed. fractional translation: 0.5000000 0.5000000 0.5000000 in crystal coordinates warning: symmetry operation # 5 not allowed. fractional translation: 0.5000000 0.5000000 0.5000000 in crystal coordinates warning: symmetry operation # 6 not allowed. fractional translation: 0.5000000 0.5000000 0.5000000 in crystal coordinates warning: symmetry operation # 8 not allowed. fractional translation: -0.5000000 -0.5000000 -0.5000000 in crystal coordinates warning: symmetry operation # 11 not allowed. fractional translation: -0.5000000 -0.5000000 -0.5000000 in crystal coordinates warning: symmetry operation # 12 not allowed. fractional translation: -0.5000000 -0.5000000 -0.5000000 in crystal coordinates Planes per process (thick) : nr3 = 45 npp = 23 ncplane = 2025 Planes per process (smooth): nr3s= 27 npps= 14 ncplanes= 729 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 23 537 10277 14 213 2618 66 458 2 22 536 10276 13 214 2621 67 457 tot 45 1073 20553 27 427 5239 133 915 Title: Calcite bravais-lattice index = 5 lattice parameter (a_0) = 9.8021 a.u. unit-cell volume = 431.7121 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 20.0000 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 (1434) EXX-fraction = 0.00 nstep = 200 celldm(1)= 9.802063 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.704682 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 0.384265 -0.221855 0.896170 ) a(2) = ( 0.000000 0.443710 0.896170 ) a(3) = ( -0.384265 -0.221855 0.896170 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.301187 -0.751241 0.371953 ) b(2) = ( 0.000000 1.502481 0.371953 ) b(3) = ( -1.301187 -0.751241 0.371953 ) PseudoPot. # 1 for Ca read from file Ca.pbe-nsp-van.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 845 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 PseudoPot. # 2 for O read from file O.pbe-rrkjus.UPF Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file C.pbe-rrkjus.UPF 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 atomic species valence mass pseudopotential Ca 10.00 1.00000 Ca( 1.00) O 6.00 1.00000 O ( 1.00) C 4.00 1.00000 C ( 1.00) 6 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Ca tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ca tau( 2) = ( 0.0000000 -0.0000000 1.3442553 ) 3 C tau( 3) = ( 0.0000000 -0.0000000 0.6721276 ) 4 C tau( 4) = ( 0.0000000 -0.0000000 2.0163829 ) 5 O tau( 5) = ( -0.0991014 0.1716486 0.6721276 ) 6 O tau( 6) = ( 0.1982027 -0.0000000 0.6721276 ) 7 O tau( 7) = ( -0.0991014 -0.1716486 0.6721276 ) 8 O tau( 8) = ( -0.2851632 0.0502067 1.1202127 ) 9 O tau( 9) = ( 0.1860618 0.2218552 1.1202127 ) 10 O tau( 10) = ( 0.0991014 -0.2720619 1.1202127 ) number of k points= 4 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.6505935 0.3756203 -0.1859766), wk = 0.7500000 k( 3) = ( 0.6505935 -0.3756203 -0.3719532), wk = 0.7500000 k( 4) = ( 0.0000000 0.0000000 -0.5579297), wk = 0.2500000 G cutoff = 486.7492 ( 20553 G-vectors) FFT grid: ( 45, 45, 45) G cutoff = 194.6997 ( 5239 G-vectors) smooth grid: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 331, 32) NL pseudopotentials 0.51 Mb ( 331, 100) Each V/rho on FFT grid 0.71 Mb ( 46575) Each G-vector array 0.08 Mb ( 10277) G-vector shells 0.08 Mb ( 10277) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 331, 128) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 0.05 Mb ( 100, 32) Arrays for rho mixing 5.69 Mb ( 46575, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.000244 starting charge 63.98897, renormalised to 64.00000 negative rho (up, down): 0.244E-03 0.000E+00 Starting wfc are 52 atomic wfcs total cpu time spent up to now is 5.62 secs Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 0.235E-03 0.000E+00 total cpu time spent up to now is 7.95 secs total energy = -360.94737072 Ry Harris-Foulkes estimate = -361.72743803 Ry estimated scf accuracy < 2.15656287 Ry iteration # 2 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.37E-03, avg # of iterations = 1.8 negative rho (up, down): 0.212E-03 0.000E+00 total cpu time spent up to now is 9.47 secs total energy = -360.77686052 Ry Harris-Foulkes estimate = -361.05877471 Ry estimated scf accuracy < 0.55124543 Ry iteration # 3 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.61E-04, avg # of iterations = 3.0 negative rho (up, down): 0.204E-03 0.000E+00 total cpu time spent up to now is 11.34 secs total energy = -360.89209936 Ry Harris-Foulkes estimate = -360.92016595 Ry estimated scf accuracy < 0.05324661 Ry iteration # 4 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.32E-05, avg # of iterations = 3.0 negative rho (up, down): 0.204E-03 0.000E+00 total cpu time spent up to now is 13.24 secs total energy = -360.89135044 Ry Harris-Foulkes estimate = -360.92373606 Ry estimated scf accuracy < 0.05430658 Ry iteration # 5 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.32E-05, avg # of iterations = 3.0 negative rho (up, down): 0.205E-03 0.000E+00 total cpu time spent up to now is 16.75 secs total energy = -360.90488898 Ry Harris-Foulkes estimate = -360.90712910 Ry estimated scf accuracy < 0.00479100 Ry iteration # 6 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.49E-06, avg # of iterations = 2.5 negative rho (up, down): 0.207E-03 0.000E+00 total cpu time spent up to now is 20.97 secs total energy = -360.90551025 Ry Harris-Foulkes estimate = -360.90555971 Ry estimated scf accuracy < 0.00017647 Ry iteration # 7 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-07, avg # of iterations = 3.0 negative rho (up, down): 0.207E-03 0.000E+00 total cpu time spent up to now is 25.37 secs total energy = -360.90557826 Ry Harris-Foulkes estimate = -360.90559221 Ry estimated scf accuracy < 0.00006222 Ry iteration # 8 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.72E-08, avg # of iterations = 1.5 negative rho (up, down): 0.206E-03 0.000E+00 total cpu time spent up to now is 28.96 secs total energy = -360.90557639 Ry Harris-Foulkes estimate = -360.90558134 Ry estimated scf accuracy < 0.00001695 Ry iteration # 9 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.65E-08, avg # of iterations = 3.0 negative rho (up, down): 0.207E-03 0.000E+00 total cpu time spent up to now is 33.25 secs total energy = -360.90558410 Ry Harris-Foulkes estimate = -360.90558232 Ry estimated scf accuracy < 0.00000030 Ry iteration # 10 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.76E-10, avg # of iterations = 3.0 negative rho (up, down): 0.207E-03 0.000E+00 total cpu time spent up to now is 36.48 secs total energy = -360.90558509 Ry Harris-Foulkes estimate = -360.90558415 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.65E-11, avg # of iterations = 3.2 negative rho (up, down): 0.207E-03 0.000E+00 total cpu time spent up to now is 40.55 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 661 PWs) bands (ev): -22.1238 -21.6266 -14.1922 -13.9468 -9.3088 -9.3088 -9.1415 -9.1415 -4.2357 -4.2357 -4.1457 -3.2851 -2.6008 -2.6008 2.1416 4.6690 4.6690 4.9723 5.0679 7.6935 7.6935 7.7831 9.3550 9.3550 10.6680 10.6680 12.1769 12.1769 12.7751 12.7751 12.8869 14.1839 k = 0.6506 0.3756-0.1860 ( 648 PWs) bands (ev): -21.8073 -21.8072 -14.2441 -14.2441 -9.4619 -9.4619 -9.3248 -9.3247 -3.8413 -3.8412 -3.1812 -3.1811 -3.1342 -3.1342 3.6908 3.6909 6.1345 6.1346 6.4427 6.4427 6.6161 6.6162 9.8711 9.8711 10.9314 10.9314 11.2591 11.2592 11.5980 11.5980 14.1150 14.1150 k = 0.6506-0.3756-0.3720 ( 658 PWs) bands (ev): -21.8747 -21.7336 -14.4911 -14.0069 -9.8801 -9.8732 -8.8897 -8.8447 -3.9573 -3.8411 -3.5987 -3.2134 -2.8910 -2.7535 3.4875 4.2303 4.7746 5.3181 5.7147 7.3345 7.4748 7.9182 9.2227 9.8191 10.1360 10.4971 11.1184 11.3985 12.2609 12.4461 13.2233 14.6590 k = 0.0000 0.0000-0.5579 ( 660 PWs) bands (ev): -21.8812 -21.8810 -14.0730 -14.0730 -9.2427 -9.2427 -9.2426 -9.2426 -3.6763 -3.6763 -3.4524 -3.4524 -3.4524 -3.4524 3.1340 3.1341 5.9577 5.9577 5.9578 5.9578 6.7343 6.7344 10.4625 10.4625 10.4626 10.4626 12.1747 12.1747 12.1747 12.1747 13.4498 13.4498 ! total energy = -360.90558601 Ry Harris-Foulkes estimate = -360.90558511 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -48.81211573 Ry hartree contribution = 75.89660145 Ry xc contribution = -78.24136621 Ry ewald contribution = -309.74870553 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.207E-03 0.000E+00 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 3 force = 0.00000000 0.00000000 0.00028095 atom 4 type 3 force = 0.00000000 -0.00000000 -0.00028095 atom 5 type 2 force = -0.68735735 1.19008571 -0.00046301 atom 6 type 2 force = 1.37432314 0.00022607 -0.00046301 atom 7 type 2 force = -0.68696578 -1.19031178 -0.00046301 atom 8 type 2 force = 0.68735735 -1.19008571 0.00046301 atom 9 type 2 force = -1.37432314 -0.00022607 0.00046301 atom 10 type 2 force = 0.68696578 1.19031178 0.00046301 Total force = 3.366391 Total SCF correction = 0.000143 entering subroutine stress ... negative rho (up, down): 0.207E-03 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 2835.25 0.02650667 0.00000000 0.00000000 3899.26 0.00 0.00 -0.00000000 0.02650667 0.00000000 -0.00 3899.26 0.00 -0.00000000 0.00000000 0.00480768 -0.00 0.00 707.23 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -360.9055860141 Ry new trust radius = 0.5000000000 bohr new conv_thr = 0.0000000100 Ry New celldm() values celldm(1) = 10.118244326 5.354344288 celldm(4) = 0.647279099 |tx| = 0.419952914 0.419952914 |ty| = 0.242459928 0.242459928 |tz| = 0.874558593 0.911266395 |c_tx| = 0.647279099 |c_ty| = 0.647279099 |c_tz| = 0.745609664 new unit-cell volume = 524.31182 a.u.^3 ( 77.69499 Ang^3 ) CELL_PARAMETERS (alat= 9.80206300) 0.419952914 -0.242459928 0.911266395 0.000000000 0.484919856 0.911266395 -0.419952914 -0.242459928 0.911266395 ATOMIC_POSITIONS (crystal) Ca -0.000000000 -0.000000000 0.000000000 Ca 0.500000000 0.500000000 0.500000000 C 0.250000865 0.250000865 0.250000865 C 0.749999135 0.749999135 0.749999135 O -0.022708301 0.522702637 0.250001387 O 0.522702637 0.250001387 -0.022708301 O 0.250001387 -0.022708301 0.522702637 O 0.022708301 0.477297363 0.749998613 O 0.477297363 0.749998613 0.022708301 O 0.749998613 0.022708301 0.477297363 Writing output data file R_5.save Check: negative starting charge= -0.000244 NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.5953048 0.3436994 -0.1828957), wk = 0.7500000 k( 3) = ( 0.5953048 -0.3436994 -0.3657913), wk = 0.7500000 k( 4) = ( 0.0000000 0.0000000 -0.5486870), wk = 0.2500000 Check: negative/imaginary core charge= -0.000003 0.000000 Check: negative starting charge= -0.000307 negative rho (up, down): 0.313E-03 0.000E+00 extrapolated charge 75.30122, renormalised to 64.00000 total cpu time spent up to now is 59.39 secs Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 8.2 negative rho (up, down): 0.273E-03 0.000E+00 total cpu time spent up to now is 65.97 secs total energy = -358.86009229 Ry Harris-Foulkes estimate = -353.07053899 Ry estimated scf accuracy < 3.54846386 Ry iteration # 2 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.54E-03, avg # of iterations = 3.8 negative rho (up, down): 0.263E-03 0.000E+00 total cpu time spent up to now is 72.15 secs total energy = -362.44692071 Ry Harris-Foulkes estimate = -362.69318762 Ry estimated scf accuracy < 0.90802397 Ry iteration # 3 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 1.0 negative rho (up, down): 0.243E-03 0.000E+00 total cpu time spent up to now is 74.50 secs total energy = -362.28453252 Ry Harris-Foulkes estimate = -362.47654612 Ry estimated scf accuracy < 0.35934569 Ry iteration # 4 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.61E-04, avg # of iterations = 3.0 negative rho (up, down): 0.244E-03 0.000E+00 total cpu time spent up to now is 78.15 secs total energy = -362.36523751 Ry Harris-Foulkes estimate = -362.36984767 Ry estimated scf accuracy < 0.01829320 Ry iteration # 5 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.86E-05, avg # of iterations = 3.0 negative rho (up, down): 0.237E-03 0.000E+00 total cpu time spent up to now is 82.08 secs total energy = -362.35647278 Ry Harris-Foulkes estimate = -362.37950291 Ry estimated scf accuracy < 0.04370333 Ry iteration # 6 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.86E-05, avg # of iterations = 2.8 negative rho (up, down): 0.237E-03 0.000E+00 total cpu time spent up to now is 85.97 secs total energy = -362.36464853 Ry Harris-Foulkes estimate = -362.36493675 Ry estimated scf accuracy < 0.00102439 Ry iteration # 7 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.60E-06, avg # of iterations = 3.0 negative rho (up, down): 0.239E-03 0.000E+00 total cpu time spent up to now is 89.53 secs total energy = -362.36439747 Ry Harris-Foulkes estimate = -362.36498448 Ry estimated scf accuracy < 0.00100841 Ry iteration # 8 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 2.5 negative rho (up, down): 0.239E-03 0.000E+00 total cpu time spent up to now is 93.41 secs total energy = -362.36463487 Ry Harris-Foulkes estimate = -362.36465380 Ry estimated scf accuracy < 0.00008410 Ry iteration # 9 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 2.8 negative rho (up, down): 0.238E-03 0.000E+00 total cpu time spent up to now is 96.64 secs total energy = -362.36463186 Ry Harris-Foulkes estimate = -362.36464831 Ry estimated scf accuracy < 0.00004463 Ry iteration # 10 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.97E-08, avg # of iterations = 2.2 negative rho (up, down): 0.238E-03 0.000E+00 total cpu time spent up to now is 99.58 secs total energy = -362.36463321 Ry Harris-Foulkes estimate = -362.36463533 Ry estimated scf accuracy < 0.00000633 Ry iteration # 11 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.89E-09, avg # of iterations = 3.0 negative rho (up, down): 0.238E-03 0.000E+00 total cpu time spent up to now is 104.15 secs total energy = -362.36463603 Ry Harris-Foulkes estimate = -362.36463536 Ry estimated scf accuracy < 0.00000031 Ry iteration # 12 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.87E-10, avg # of iterations = 1.5 negative rho (up, down): 0.238E-03 0.000E+00 total cpu time spent up to now is 107.41 secs total energy = -362.36463630 Ry Harris-Foulkes estimate = -362.36463604 Ry estimated scf accuracy < 0.00000021 Ry iteration # 13 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-10, avg # of iterations = 2.2 negative rho (up, down): 0.238E-03 0.000E+00 total cpu time spent up to now is 110.63 secs total energy = -362.36463650 Ry Harris-Foulkes estimate = -362.36463633 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.18E-11, avg # of iterations = 2.5 negative rho (up, down): 0.237E-03 0.000E+00 total cpu time spent up to now is 114.00 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 661 PWs) bands (ev): -25.2995 -25.0816 -14.0623 -14.0451 -10.7153 -10.7153 -10.3051 -10.3051 -7.0551 -7.0551 -6.8050 -6.5309 -5.6134 -5.6134 1.6365 2.1026 2.6399 2.6399 3.4398 4.4618 4.4618 4.4994 6.9127 6.9127 7.8671 7.8671 9.1026 9.1026 9.3599 9.4627 9.4627 10.3054 k = 0.5953 0.3437-0.1829 ( 648 PWs) bands (ev): -25.1745 -25.1741 -14.1182 -14.1182 -10.7150 -10.7150 -10.6020 -10.6020 -6.6909 -6.6906 -6.1116 -6.1113 -6.0840 -6.0836 2.5869 2.5870 2.9235 2.9237 3.9256 3.9257 4.0571 4.0572 7.3143 7.3144 8.2064 8.2064 8.2935 8.2936 8.3479 8.3481 10.2645 10.2646 k = 0.5953-0.3437-0.3658 ( 658 PWs) bands (ev): -25.2083 -25.1393 -14.3819 -13.8394 -11.1829 -11.1056 -10.1846 -9.9744 -6.8138 -6.7922 -6.6888 -6.3844 -5.6436 -5.6189 1.8712 2.9070 2.9167 3.2083 3.6641 3.7907 4.4724 4.4738 6.7075 7.0879 7.4250 7.5767 8.2349 8.6485 8.9698 9.1289 9.5519 10.7092 k = 0.0000 0.0000-0.5487 ( 660 PWs) bands (ev): -25.1910 -25.1905 -14.0672 -14.0672 -10.5378 -10.5378 -10.5378 -10.5378 -6.6153 -6.6150 -6.3138 -6.3138 -6.3134 -6.3134 2.0188 2.0190 3.4869 3.4869 3.4870 3.4870 3.7157 3.7160 7.7073 7.7073 7.7076 7.7076 8.9786 8.9786 8.9787 8.9787 9.8252 9.8253 ! total energy = -362.36463666 Ry Harris-Foulkes estimate = -362.36463650 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -61.75553036 Ry hartree contribution = 74.75188325 Ry xc contribution = -75.46869073 Ry ewald contribution = -299.89229883 Ry convergence has been achieved in 14 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.237E-03 0.000E+00 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 3 force = 0.00000000 -0.00000000 0.00022491 atom 4 type 3 force = 0.00000000 0.00000000 -0.00022491 atom 5 type 2 force = -0.07045062 0.12182010 -0.00041692 atom 6 type 2 force = 0.14072461 0.00010198 -0.00041692 atom 7 type 2 force = -0.07027399 -0.12192208 -0.00041692 atom 8 type 2 force = 0.07045062 -0.12182010 0.00041692 atom 9 type 2 force = -0.14072461 -0.00010198 0.00041692 atom 10 type 2 force = 0.07027399 0.12192208 0.00041692 Total force = 0.344705 Total SCF correction = 0.000067 entering subroutine stress ... negative rho (up, down): 0.237E-03 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -9.19 0.00047477 -0.00000000 0.00000000 69.84 -0.00 0.00 0.00000000 0.00047477 0.00000000 0.00 69.84 0.00 0.00000000 0.00000000 -0.00113695 0.00 0.00 -167.25 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -360.9055860141 Ry enthalpy new = -362.3646366639 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.3692377300 bohr new conv_thr = 0.0000000100 Ry New celldm() values celldm(1) = 9.539836953 5.048264289 celldm(4) = 0.660555065 |tx| = 0.411973868 0.411973868 |ty| = 0.237853223 0.237853223 |tz| = 0.879604102 0.849067015 |c_tx| = 0.660555065 |c_ty| = 0.660555065 |c_tz| = 0.581372195 new unit-cell volume = 470.13696 a.u.^3 ( 69.66711 Ang^3 ) CELL_PARAMETERS (alat= 9.80206300) 0.411973868 -0.237853223 0.849067015 -0.000000000 0.475706447 0.849067015 -0.411973868 -0.237853223 0.849067015 ATOMIC_POSITIONS (crystal) Ca -0.000000000 0.000000000 0.000000000 Ca 0.500000000 0.500000000 0.500000000 C 0.250009527 0.250009527 0.250009527 C 0.749990473 0.749990473 0.749990473 O -0.036978049 0.536923583 0.250001763 O 0.536923583 0.250001763 -0.036978049 O 0.250001763 -0.036978049 0.536923583 O 0.036978049 0.463076417 0.749998237 O 0.463076417 0.749998237 0.036978049 O 0.749998237 0.036978049 0.463076417 Writing output data file R_5.save Check: negative starting charge= -0.000307 NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.6068346 0.3503561 -0.1962939), wk = 0.7500000 k( 3) = ( 0.6068346 -0.3503561 -0.3925878), wk = 0.7500000 k( 4) = ( 0.0000000 0.0000000 -0.5888817), wk = 0.2500000 Check: negative/imaginary core charge= -0.000004 0.000000 Check: negative starting charge= -0.000267 negative rho (up, down): 0.163E-03 0.000E+00 extrapolated charge 56.62642, renormalised to 64.00000 total cpu time spent up to now is 132.74 secs Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 7.0 negative rho (up, down): 0.169E-03 0.000E+00 total cpu time spent up to now is 139.84 secs total energy = -361.41206710 Ry Harris-Foulkes estimate = -366.63616658 Ry estimated scf accuracy < 0.68046987 Ry iteration # 2 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 3.2 negative rho (up, down): 0.176E-03 0.000E+00 total cpu time spent up to now is 144.15 secs total energy = -362.28594434 Ry Harris-Foulkes estimate = -362.35771983 Ry estimated scf accuracy < 0.29651249 Ry iteration # 3 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.63E-04, avg # of iterations = 1.2 negative rho (up, down): 0.193E-03 0.000E+00 total cpu time spent up to now is 145.54 secs total energy = -362.24544403 Ry Harris-Foulkes estimate = -362.29477867 Ry estimated scf accuracy < 0.11508574 Ry iteration # 4 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 2.5 negative rho (up, down): 0.201E-03 0.000E+00 total cpu time spent up to now is 147.38 secs total energy = -362.26560612 Ry Harris-Foulkes estimate = -362.26548264 Ry estimated scf accuracy < 0.00452855 Ry iteration # 5 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.08E-06, avg # of iterations = 2.8 negative rho (up, down): 0.211E-03 0.000E+00 total cpu time spent up to now is 148.98 secs total energy = -362.26435335 Ry Harris-Foulkes estimate = -362.26686946 Ry estimated scf accuracy < 0.00611585 Ry iteration # 6 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.08E-06, avg # of iterations = 2.8 negative rho (up, down): 0.211E-03 0.000E+00 total cpu time spent up to now is 150.55 secs total energy = -362.26525040 Ry Harris-Foulkes estimate = -362.26533440 Ry estimated scf accuracy < 0.00025678 Ry iteration # 7 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.01E-07, avg # of iterations = 3.5 negative rho (up, down): 0.211E-03 0.000E+00 total cpu time spent up to now is 152.31 secs total energy = -362.26533326 Ry Harris-Foulkes estimate = -362.26537045 Ry estimated scf accuracy < 0.00015979 Ry iteration # 8 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.50E-07, avg # of iterations = 2.0 negative rho (up, down): 0.210E-03 0.000E+00 total cpu time spent up to now is 154.00 secs total energy = -362.26533967 Ry Harris-Foulkes estimate = -362.26534415 Ry estimated scf accuracy < 0.00003043 Ry iteration # 9 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.75E-08, avg # of iterations = 3.0 negative rho (up, down): 0.210E-03 0.000E+00 total cpu time spent up to now is 155.83 secs total energy = -362.26535641 Ry Harris-Foulkes estimate = -362.26535085 Ry estimated scf accuracy < 0.00000181 Ry iteration # 10 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-09, avg # of iterations = 2.0 negative rho (up, down): 0.210E-03 0.000E+00 total cpu time spent up to now is 157.23 secs total energy = -362.26535920 Ry Harris-Foulkes estimate = -362.26535650 Ry estimated scf accuracy < 0.00000060 Ry iteration # 11 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.30E-10, avg # of iterations = 3.0 negative rho (up, down): 0.210E-03 0.000E+00 total cpu time spent up to now is 159.29 secs total energy = -362.26536086 Ry Harris-Foulkes estimate = -362.26535937 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.01E-11, avg # of iterations = 2.2 negative rho (up, down): 0.210E-03 0.000E+00 total cpu time spent up to now is 160.75 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 661 PWs) bands (ev): -23.1548 -22.7434 -11.7710 -11.7014 -9.0571 -9.0571 -8.3451 -8.3451 -5.2496 -5.2496 -4.7910 -4.4963 -2.8761 -2.8761 3.0427 4.0399 4.0399 4.0816 5.7264 6.9096 6.9096 7.1350 8.2940 8.2940 9.4401 9.4401 11.0246 11.1390 11.1390 11.6446 11.6446 12.1503 k = 0.6068 0.3504-0.1963 ( 648 PWs) bands (ev): -22.9237 -22.9212 -11.9393 -11.9388 -8.9810 -8.9804 -8.7901 -8.7892 -4.6350 -4.6339 -3.7511 -3.7493 -3.6494 -3.6475 4.1855 4.1871 4.7615 4.7635 5.8945 5.8955 6.1620 6.1632 9.0336 9.0337 9.9829 9.9839 10.1878 10.1889 10.4565 10.4577 11.9537 11.9549 k = 0.6068-0.3504-0.3926 ( 658 PWs) bands (ev): -22.9848 -22.8543 -12.3989 -11.4349 -9.7005 -9.5518 -8.0424 -7.7965 -4.8675 -4.8186 -4.6583 -4.0972 -3.0179 -2.9669 3.1596 4.5083 4.8240 5.2509 5.5689 6.1043 6.5573 6.8226 8.3002 8.4911 9.0791 9.2971 9.9674 10.4720 10.9260 11.3901 11.4634 12.6172 k = 0.0000 0.0000-0.5889 ( 660 PWs) bands (ev): -22.9511 -22.9487 -11.7858 -11.7857 -8.7837 -8.7837 -8.7832 -8.7832 -4.5123 -4.5111 -4.0270 -4.0270 -4.0252 -4.0252 3.9017 3.9022 5.3052 5.3052 5.3077 5.3077 5.8045 5.8050 9.3916 9.3916 9.3946 9.3946 10.9888 10.9888 10.9893 10.9893 11.6183 11.6194 ! total energy = -362.26536230 Ry Harris-Foulkes estimate = -362.26536086 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -36.15931377 Ry hartree contribution = 66.88252177 Ry xc contribution = -75.88379182 Ry ewald contribution = -317.10477848 Ry convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.210E-03 0.000E+00 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 3 force = 0.00000000 0.00000000 -0.00012703 atom 4 type 3 force = -0.00000000 -0.00000000 0.00012703 atom 5 type 2 force = 0.05609600 -0.09690599 -0.00002031 atom 6 type 2 force = -0.11197105 -0.00012756 -0.00002031 atom 7 type 2 force = 0.05587505 0.09703356 -0.00002031 atom 8 type 2 force = -0.05609600 0.09690599 0.00002031 atom 9 type 2 force = 0.11197105 0.00012756 0.00002031 atom 10 type 2 force = -0.05587505 -0.09703356 0.00002031 Total force = 0.274272 Total SCF correction = 0.000459 entering subroutine stress ... negative rho (up, down): 0.210E-03 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 616.73 0.00345749 0.00000000 -0.00000000 508.61 0.00 -0.00 -0.00000000 0.00345749 0.00000000 -0.00 508.61 0.00 -0.00000000 0.00000000 0.00566235 -0.00 0.00 832.96 number of scf cycles = 3 number of bfgs steps = 2 enthalpy old = -362.3646366639 Ry enthalpy new = -362.2653622991 Ry CASE: enthalpy_new > enthalpy_old new trust radius = 0.1458079233 bohr new conv_thr = 0.0000000100 Ry New celldm() values celldm(1) = 9.892773761 5.235030404 celldm(4) = 0.652472008 |tx| = 0.416850088 0.416850088 |ty| = 0.240668511 0.240668511 |tz| = 0.876535608 0.887078811 |c_tx| = 0.652472008 |c_ty| = 0.652472008 |c_tz| = 0.680363226 new unit-cell volume = 502.88084 a.u.^3 ( 74.51925 Ang^3 ) CELL_PARAMETERS (alat= 9.80206300) 0.416850088 -0.240668511 0.887078811 -0.000000000 0.481337021 0.887078811 -0.416850088 -0.240668511 0.887078811 ATOMIC_POSITIONS (crystal) Ca -0.000000000 0.000000000 0.000000000 Ca 0.500000000 0.500000000 0.500000000 C 0.250004234 0.250004234 0.250004234 C 0.749995766 0.749995766 0.749995766 O -0.028257404 0.528232762 0.250001533 O 0.528232762 0.250001533 -0.028257404 O 0.250001533 -0.028257404 0.528232762 O 0.028257404 0.471767238 0.749998467 O 0.471767238 0.749998467 0.028257404 O 0.749998467 0.028257404 0.471767238 Writing output data file R_5.save Check: negative starting charge= -0.000267 NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.5997360 0.3462577 -0.1878826), wk = 0.7500000 k( 3) = ( 0.5997360 -0.3462577 -0.3757652), wk = 0.7500000 k( 4) = ( -0.0000000 0.0000000 -0.5636478), wk = 0.2500000 Check: negative/imaginary core charge= -0.000003 0.000000 Check: negative starting charge= -0.000292 negative rho (up, down): 0.252E-03 0.000E+00 extrapolated charge 68.16649, renormalised to 64.00000 total cpu time spent up to now is 173.05 secs Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.0 negative rho (up, down): 0.246E-03 0.000E+00 total cpu time spent up to now is 175.64 secs total energy = -362.06366706 Ry Harris-Foulkes estimate = -359.26023759 Ry estimated scf accuracy < 0.21878798 Ry iteration # 2 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 3.5 negative rho (up, down): 0.242E-03 0.000E+00 total cpu time spent up to now is 177.64 secs total energy = -362.39745181 Ry Harris-Foulkes estimate = -362.42569845 Ry estimated scf accuracy < 0.12166878 Ry iteration # 3 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 1.0 negative rho (up, down): 0.233E-03 0.000E+00 total cpu time spent up to now is 178.98 secs total energy = -362.37253496 Ry Harris-Foulkes estimate = -362.39994752 Ry estimated scf accuracy < 0.05728650 Ry iteration # 4 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.95E-05, avg # of iterations = 2.2 negative rho (up, down): 0.230E-03 0.000E+00 total cpu time spent up to now is 181.02 secs total energy = -362.38092175 Ry Harris-Foulkes estimate = -362.38171312 Ry estimated scf accuracy < 0.00235093 Ry iteration # 5 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.67E-06, avg # of iterations = 2.5 negative rho (up, down): 0.228E-03 0.000E+00 total cpu time spent up to now is 183.79 secs total energy = -362.38089602 Ry Harris-Foulkes estimate = -362.38125766 Ry estimated scf accuracy < 0.00073520 Ry iteration # 6 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 3.0 negative rho (up, down): 0.228E-03 0.000E+00 total cpu time spent up to now is 187.01 secs total energy = -362.38102203 Ry Harris-Foulkes estimate = -362.38109457 Ry estimated scf accuracy < 0.00015328 Ry iteration # 7 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.39E-07, avg # of iterations = 2.8 negative rho (up, down): 0.228E-03 0.000E+00 total cpu time spent up to now is 190.29 secs total energy = -362.38105736 Ry Harris-Foulkes estimate = -362.38106816 Ry estimated scf accuracy < 0.00003973 Ry iteration # 8 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.21E-08, avg # of iterations = 2.0 negative rho (up, down): 0.228E-03 0.000E+00 total cpu time spent up to now is 192.10 secs total energy = -362.38105472 Ry Harris-Foulkes estimate = -362.38106053 Ry estimated scf accuracy < 0.00001383 Ry iteration # 9 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-08, avg # of iterations = 2.2 negative rho (up, down): 0.228E-03 0.000E+00 total cpu time spent up to now is 193.68 secs total energy = -362.38105612 Ry Harris-Foulkes estimate = -362.38105631 Ry estimated scf accuracy < 0.00000093 Ry iteration # 10 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 3.2 negative rho (up, down): 0.228E-03 0.000E+00 total cpu time spent up to now is 196.94 secs total energy = -362.38105672 Ry Harris-Foulkes estimate = -362.38105661 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.28E-10, avg # of iterations = 2.2 negative rho (up, down): 0.228E-03 0.000E+00 total cpu time spent up to now is 198.63 secs total energy = -362.38105682 Ry Harris-Foulkes estimate = -362.38105674 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.26E-11, avg # of iterations = 3.2 negative rho (up, down): 0.228E-03 0.000E+00 total cpu time spent up to now is 200.44 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 661 PWs) bands (ev): -24.4721 -24.1921 -13.1717 -13.1661 -10.0691 -10.0691 -9.5543 -9.5543 -6.3524 -6.3524 -6.0359 -5.7480 -4.5896 -4.5896 2.1758 2.8165 3.1713 3.1713 4.2704 5.3549 5.3549 5.4761 7.4139 7.4139 8.4496 8.4496 9.8620 9.8620 9.9419 10.2415 10.2415 10.9709 k = 0.5997 0.3463-0.1879 ( 648 PWs) bands (ev): -24.3129 -24.3115 -13.2745 -13.2743 -10.0433 -10.0432 -9.9084 -9.9082 -5.9035 -5.9027 -5.2141 -5.2130 -5.1678 -5.1667 3.1919 3.1924 3.6095 3.6103 4.6630 4.6634 4.8431 4.8436 7.9443 7.9444 8.8897 8.8900 8.9312 8.9315 9.1098 9.1103 10.8614 10.8619 k = 0.5997-0.3463-0.3758 ( 658 PWs) bands (ev): -24.3555 -24.2668 -13.6038 -12.9219 -10.6017 -10.5015 -9.3778 -9.1510 -6.0617 -6.0347 -5.9093 -5.5192 -4.6546 -4.6184 2.3574 3.5069 3.6371 3.9814 4.3780 4.6332 5.2587 5.3306 7.2922 7.6061 8.0272 8.1879 8.8668 9.3200 9.8385 9.9709 10.0417 11.3854 k =-0.0000 0.0000-0.5636 ( 660 PWs) bands (ev): -24.3331 -24.3317 -13.1931 -13.1930 -9.8559 -9.8559 -9.8558 -9.8558 -5.8161 -5.8153 -5.4450 -5.4450 -5.4439 -5.4439 2.7087 2.7089 4.1653 4.1653 4.1662 4.1662 4.5028 4.5032 8.3246 8.3246 8.3260 8.3260 9.7087 9.7087 9.7087 9.7087 10.4512 10.4516 ! total energy = -362.38105690 Ry Harris-Foulkes estimate = -362.38105682 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -51.66406474 Ry hartree contribution = 71.54062107 Ry xc contribution = -75.60977084 Ry ewald contribution = -306.64784239 Ry convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.228E-03 0.000E+00 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 3 force = 0.00000000 -0.00000000 0.00007517 atom 4 type 3 force = 0.00000000 0.00000000 -0.00007517 atom 5 type 2 force = -0.01931936 0.03325450 -0.00031680 atom 6 type 2 force = 0.03845892 0.00010381 -0.00031680 atom 7 type 2 force = -0.01913956 -0.03335831 -0.00031680 atom 8 type 2 force = 0.01931936 -0.03325450 0.00031680 atom 9 type 2 force = -0.03845892 -0.00010381 0.00031680 atom 10 type 2 force = 0.01913956 0.03335831 0.00031680 Total force = 0.094208 Total SCF correction = 0.000130 entering subroutine stress ... negative rho (up, down): 0.228E-03 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 200.36 0.00138214 0.00000000 -0.00000000 203.32 0.00 -0.00 -0.00000000 0.00138214 0.00000000 -0.00 203.32 0.00 0.00000000 0.00000000 0.00132170 0.00 0.00 194.43 number of scf cycles = 4 number of bfgs steps = 2 enthalpy old = -362.3646366639 Ry enthalpy new = -362.3810569036 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0769570977 bohr new conv_thr = 0.0000000100 Ry New celldm() values celldm(1) = 10.058550157 5.322755495 celldm(4) = 0.652526616 |tx| = 0.416817336 0.416817336 |ty| = 0.240649601 0.240649601 |tz| = 0.876556374 0.906294142 |c_tx| = 0.652526616 |c_ty| = 0.652526616 |c_tz| = 0.732053609 new unit-cell volume = 513.69319 a.u.^3 ( 76.12148 Ang^3 ) CELL_PARAMETERS (alat= 9.80206300) 0.416817336 -0.240649601 0.906294142 -0.000000000 0.481299203 0.906294142 -0.416817336 -0.240649601 0.906294142 ATOMIC_POSITIONS (crystal) Ca -0.000000000 0.000000000 0.000000000 Ca 0.500000000 0.500000000 0.500000000 C 0.250008505 0.250008505 0.250008505 C 0.749991495 0.749991495 0.749991495 O -0.030030129 0.529963218 0.250004984 O 0.529963218 0.250004984 -0.030030129 O 0.250004984 -0.030030129 0.529963218 O 0.030030129 0.470036782 0.749995016 O 0.470036782 0.749995016 0.030030129 O 0.749995016 0.030030129 0.470036782 Writing output data file R_5.save Check: negative starting charge= -0.000292 NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.5997831 0.3462849 -0.1838991), wk = 0.7500000 k( 3) = ( 0.5997831 -0.3462849 -0.3677982), wk = 0.7500000 k( 4) = ( -0.0000000 0.0000000 -0.5516973), wk = 0.2500000 Check: negative/imaginary core charge= -0.000003 0.000000 Check: negative starting charge= -0.000299 negative rho (up, down): 0.241E-03 0.000E+00 extrapolated charge 65.34686, renormalised to 64.00000 total cpu time spent up to now is 213.50 secs Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.2 negative rho (up, down): 0.238E-03 0.000E+00 total cpu time spent up to now is 215.86 secs total energy = -362.35445782 Ry Harris-Foulkes estimate = -361.32807666 Ry estimated scf accuracy < 0.03250975 Ry iteration # 2 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.08E-05, avg # of iterations = 3.5 negative rho (up, down): 0.236E-03 0.000E+00 total cpu time spent up to now is 217.87 secs total energy = -362.39215509 Ry Harris-Foulkes estimate = -362.39462988 Ry estimated scf accuracy < 0.00960205 Ry iteration # 3 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-05, avg # of iterations = 1.2 negative rho (up, down): 0.233E-03 0.000E+00 total cpu time spent up to now is 219.29 secs total energy = -362.39064665 Ry Harris-Foulkes estimate = -362.39244968 Ry estimated scf accuracy < 0.00376023 Ry iteration # 4 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.88E-06, avg # of iterations = 2.8 negative rho (up, down): 0.233E-03 0.000E+00 total cpu time spent up to now is 221.13 secs total energy = -362.39140229 Ry Harris-Foulkes estimate = -362.39141272 Ry estimated scf accuracy < 0.00016610 Ry iteration # 5 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-07, avg # of iterations = 2.8 negative rho (up, down): 0.231E-03 0.000E+00 total cpu time spent up to now is 223.58 secs total energy = -362.39132586 Ry Harris-Foulkes estimate = -362.39146979 Ry estimated scf accuracy < 0.00030724 Ry iteration # 6 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-07, avg # of iterations = 2.5 negative rho (up, down): 0.231E-03 0.000E+00 total cpu time spent up to now is 225.39 secs total energy = -362.39137813 Ry Harris-Foulkes estimate = -362.39138401 Ry estimated scf accuracy < 0.00002140 Ry iteration # 7 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.34E-08, avg # of iterations = 2.8 negative rho (up, down): 0.231E-03 0.000E+00 total cpu time spent up to now is 227.23 secs total energy = -362.39137689 Ry Harris-Foulkes estimate = -362.39138407 Ry estimated scf accuracy < 0.00001839 Ry iteration # 8 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.87E-08, avg # of iterations = 2.0 negative rho (up, down): 0.231E-03 0.000E+00 total cpu time spent up to now is 228.60 secs total energy = -362.39137594 Ry Harris-Foulkes estimate = -362.39137814 Ry estimated scf accuracy < 0.00000343 Ry iteration # 9 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.35E-09, avg # of iterations = 3.0 negative rho (up, down): 0.231E-03 0.000E+00 total cpu time spent up to now is 230.34 secs total energy = -362.39137747 Ry Harris-Foulkes estimate = -362.39137785 Ry estimated scf accuracy < 0.00000148 Ry iteration # 10 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-09, avg # of iterations = 1.0 negative rho (up, down): 0.231E-03 0.000E+00 total cpu time spent up to now is 231.65 secs total energy = -362.39137732 Ry Harris-Foulkes estimate = -362.39137752 Ry estimated scf accuracy < 0.00000049 Ry iteration # 11 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.60E-10, avg # of iterations = 3.0 negative rho (up, down): 0.231E-03 0.000E+00 total cpu time spent up to now is 233.59 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 661 PWs) bands (ev): -24.8437 -24.5915 -13.4435 -13.3843 -10.3309 -10.3309 -9.8075 -9.8075 -6.6727 -6.6727 -6.3470 -6.1352 -4.9895 -4.9895 2.0440 2.4194 2.9058 2.9058 3.8289 4.9459 4.9459 5.1707 7.1401 7.1401 8.2568 8.2568 9.5052 9.5107 9.5107 9.8836 9.8836 10.5284 k = 0.5998 0.3463-0.1839 ( 648 PWs) bands (ev): -24.7010 -24.6972 -13.4883 -13.4879 -10.3262 -10.3258 -10.1840 -10.1832 -6.2458 -6.2435 -5.5782 -5.5753 -5.5415 -5.5385 2.9023 2.9042 3.3199 3.3216 4.3597 4.3609 4.5237 4.5250 7.6306 7.6309 8.5418 8.5425 8.6090 8.6096 8.7626 8.7636 10.4939 10.4950 k = 0.5998-0.3463-0.3678 ( 658 PWs) bands (ev): -24.7384 -24.6584 -13.8005 -13.1540 -10.8296 -10.7861 -9.6690 -9.4555 -6.4179 -6.3975 -6.2871 -5.8802 -5.0024 -4.9893 2.0391 3.2509 3.4135 3.7775 4.0895 4.1771 4.9301 4.9610 6.9571 7.3517 7.7189 7.8844 8.5423 8.9393 9.4477 9.6212 9.7208 10.9987 k =-0.0000 0.0000-0.5517 ( 660 PWs) bands (ev): -24.7199 -24.7162 -13.4324 -13.4324 -10.1109 -10.1109 -10.1104 -10.1104 -6.1794 -6.1772 -5.8067 -5.8067 -5.8038 -5.8038 2.4228 2.4235 3.8351 3.8351 3.8376 3.8376 4.1411 4.1418 8.0667 8.0667 8.0701 8.0701 9.3781 9.3781 9.3782 9.3782 10.0318 10.0329 ! total energy = -362.39137745 Ry Harris-Foulkes estimate = -362.39137742 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -55.50084921 Ry hartree contribution = 72.58420661 Ry xc contribution = -75.43017145 Ry ewald contribution = -304.04456340 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.231E-03 0.000E+00 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 3 force = -0.00000000 0.00000000 -0.00005111 atom 4 type 3 force = -0.00000000 -0.00000000 0.00005111 atom 5 type 2 force = -0.01040198 0.01810233 -0.00007696 atom 6 type 2 force = 0.02087807 -0.00004279 -0.00007696 atom 7 type 2 force = -0.01047609 -0.01805955 -0.00007696 atom 8 type 2 force = 0.01040198 -0.01810233 0.00007696 atom 9 type 2 force = -0.02087807 0.00004279 0.00007696 atom 10 type 2 force = 0.01047609 0.01805955 0.00007696 Total force = 0.051141 Total SCF correction = 0.000149 entering subroutine stress ... negative rho (up, down): 0.231E-03 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 43.28 0.00038152 -0.00000000 -0.00000000 56.12 -0.00 -0.00 0.00000000 0.00038152 0.00000000 0.00 56.12 0.00 0.00000000 0.00000000 0.00011958 0.00 0.00 17.59 number of scf cycles = 5 number of bfgs steps = 3 enthalpy old = -362.3810569036 Ry enthalpy new = -362.3913774515 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0206141716 bohr new conv_thr = 0.0000000100 Ry New celldm() values celldm(1) = 10.081589951 5.334947628 celldm(4) = 0.652142434 |tx| = 0.417047699 0.417047699 |ty| = 0.240782601 0.240782601 |tz| = 0.876410267 0.908813784 |c_tx| = 0.652142434 |c_ty| = 0.652142434 |c_tz| = 0.738913742 new unit-cell volume = 515.69088 a.u.^3 ( 76.41750 Ang^3 ) CELL_PARAMETERS (alat= 9.80206300) 0.417047699 -0.240782601 0.908813784 -0.000000000 0.481565202 0.908813784 -0.417047699 -0.240782601 0.908813784 ATOMIC_POSITIONS (crystal) Ca -0.000000000 0.000000000 0.000000000 Ca 0.500000000 0.500000000 0.500000000 C 0.250006495 0.250006495 0.250006495 C 0.749993505 0.749993505 0.749993505 O -0.030954101 0.530885582 0.249992724 O 0.530885582 0.249992724 -0.030954101 O 0.249992724 -0.030954101 0.530885582 O 0.030954101 0.469114418 0.750007276 O 0.469114418 0.750007276 0.030954101 O 0.750007276 0.030954101 0.469114418 Writing output data file R_5.save Check: negative starting charge= -0.000299 NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.5994518 0.3460937 -0.1833892), wk = 0.7500000 k( 3) = ( 0.5994518 -0.3460937 -0.3667785), wk = 0.7500000 k( 4) = ( -0.0000000 0.0000000 -0.5501677), wk = 0.2500000 Check: negative/imaginary core charge= -0.000003 0.000000 Check: negative starting charge= -0.000301 negative rho (up, down): 0.234E-03 0.000E+00 extrapolated charge 64.24788, renormalised to 64.00000 total cpu time spent up to now is 245.82 secs Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 0.233E-03 0.000E+00 total cpu time spent up to now is 247.88 secs total energy = -362.39075257 Ry Harris-Foulkes estimate = -362.19617007 Ry estimated scf accuracy < 0.00169268 Ry iteration # 2 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.64E-06, avg # of iterations = 3.2 negative rho (up, down): 0.233E-03 0.000E+00 total cpu time spent up to now is 249.65 secs total energy = -362.39212493 Ry Harris-Foulkes estimate = -362.39220107 Ry estimated scf accuracy < 0.00027587 Ry iteration # 3 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.31E-07, avg # of iterations = 2.0 negative rho (up, down): 0.232E-03 0.000E+00 total cpu time spent up to now is 251.12 secs total energy = -362.39210281 Ry Harris-Foulkes estimate = -362.39214199 Ry estimated scf accuracy < 0.00008807 Ry iteration # 4 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 3.0 negative rho (up, down): 0.232E-03 0.000E+00 total cpu time spent up to now is 252.85 secs total energy = -362.39212160 Ry Harris-Foulkes estimate = -362.39212376 Ry estimated scf accuracy < 0.00000665 Ry iteration # 5 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.8 negative rho (up, down): 0.232E-03 0.000E+00 total cpu time spent up to now is 255.02 secs total energy = -362.39212128 Ry Harris-Foulkes estimate = -362.39212579 Ry estimated scf accuracy < 0.00001010 Ry iteration # 6 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.5 negative rho (up, down): 0.232E-03 0.000E+00 total cpu time spent up to now is 256.71 secs total energy = -362.39212323 Ry Harris-Foulkes estimate = -362.39212324 Ry estimated scf accuracy < 0.00000024 Ry iteration # 7 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.77E-10, avg # of iterations = 3.0 negative rho (up, down): 0.232E-03 0.000E+00 total cpu time spent up to now is 258.58 secs total energy = -362.39212329 Ry Harris-Foulkes estimate = -362.39212330 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 negative rho (up, down): 0.232E-03 0.000E+00 total cpu time spent up to now is 261.45 secs total energy = -362.39212333 Ry Harris-Foulkes estimate = -362.39212334 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-10, avg # of iterations = 2.0 negative rho (up, down): 0.232E-03 0.000E+00 total cpu time spent up to now is 264.08 secs total energy = -362.39212334 Ry Harris-Foulkes estimate = -362.39212334 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.59E-11, avg # of iterations = 2.8 negative rho (up, down): 0.232E-03 0.000E+00 total cpu time spent up to now is 266.08 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 661 PWs) bands (ev): -24.9017 -24.6531 -13.4424 -13.3720 -10.3618 -10.3618 -9.8258 -9.8258 -6.7244 -6.7244 -6.3886 -6.1995 -5.0353 -5.0353 2.0446 2.3506 2.8666 2.8666 3.7440 4.8894 4.8894 5.1645 7.0917 7.0917 8.2275 8.2275 9.4180 9.4572 9.4572 9.8268 9.8268 10.4426 k = 0.5995 0.3461-0.1834 ( 648 PWs) bands (ev): -24.7613 -24.7571 -13.4771 -13.4766 -10.3578 -10.3574 -10.2123 -10.2113 -6.2961 -6.2936 -5.6261 -5.6228 -5.5901 -5.5867 2.8449 2.8470 3.2865 3.2883 4.3229 4.3241 4.4903 4.4917 7.5820 7.5823 8.4848 8.4856 8.5554 8.5559 8.7110 8.7122 10.4202 10.4215 k = 0.5995-0.3461-0.3668 ( 658 PWs) bands (ev): -24.7980 -24.7191 -13.7909 -13.1404 -10.8562 -10.8221 -9.6928 -9.4793 -6.4759 -6.4552 -6.3479 -5.9304 -5.0386 -5.0306 1.9695 3.2168 3.4033 3.7740 4.0609 4.0916 4.8752 4.9238 6.9015 7.3046 7.6689 7.8332 8.4882 8.8765 9.3919 9.5712 9.6514 10.9258 k =-0.0000 0.0000-0.5502 ( 660 PWs) bands (ev): -24.7799 -24.7758 -13.4256 -13.4255 -10.1366 -10.1366 -10.1362 -10.1362 -6.2334 -6.2309 -5.8546 -5.8546 -5.8514 -5.8514 2.3818 2.3826 3.7884 3.7884 3.7912 3.7912 4.0968 4.0974 8.0259 8.0259 8.0298 8.0298 9.3263 9.3263 9.3267 9.3267 9.9501 9.9512 ! total energy = -362.39212335 Ry Harris-Foulkes estimate = -362.39212334 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -55.80680442 Ry hartree contribution = 72.59636397 Ry xc contribution = -75.37243000 Ry ewald contribution = -303.80925291 Ry convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.232E-03 0.000E+00 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 3 force = 0.00000000 0.00000000 -0.00007281 atom 4 type 3 force = 0.00000000 -0.00000000 0.00007281 atom 5 type 2 force = -0.00186263 0.00336881 -0.00002516 atom 6 type 2 force = 0.00384879 -0.00007132 -0.00002516 atom 7 type 2 force = -0.00198616 -0.00329749 -0.00002516 atom 8 type 2 force = 0.00186263 -0.00336881 0.00002516 atom 9 type 2 force = -0.00384879 0.00007132 0.00002516 atom 10 type 2 force = 0.00198616 0.00329749 0.00002516 Total force = 0.009430 Total SCF correction = 0.000035 entering subroutine stress ... negative rho (up, down): 0.232E-03 0.000E+00 total stress (Ry/bohr**3) (kbar) P= 3.11 0.00004329 0.00000000 0.00000000 6.37 0.00 0.00 -0.00000000 0.00004329 0.00000000 -0.00 6.37 0.00 -0.00000000 0.00000000 -0.00002308 -0.00 0.00 -3.40 number of scf cycles = 6 number of bfgs steps = 4 enthalpy old = -362.3913774515 Ry enthalpy new = -362.3921233543 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0034059976 bohr new conv_thr = 0.0000000100 Ry New celldm() values celldm(1) = 10.079884169 5.334044967 celldm(4) = 0.652041922 |tx| = 0.417107946 0.417107946 |ty| = 0.240817385 0.240817385 |tz| = 0.876372038 0.908579961 |c_tx| = 0.652041922 |c_ty| = 0.652041922 |c_tz| = 0.738276319 new unit-cell volume = 515.70717 a.u.^3 ( 76.41992 Ang^3 ) CELL_PARAMETERS (alat= 9.80206300) 0.417107946 -0.240817385 0.908579961 0.000000000 0.481634770 0.908579961 -0.417107946 -0.240817385 0.908579961 ATOMIC_POSITIONS (crystal) Ca -0.000000000 0.000000000 0.000000000 Ca 0.500000000 0.500000000 0.500000000 C 0.250003281 0.250003281 0.250003281 C 0.749996719 0.749996719 0.749996719 O -0.031110166 0.531052263 0.249977926 O 0.531052263 0.249977926 -0.031110166 O 0.249977926 -0.031110166 0.531052263 O 0.031110166 0.468947737 0.750022074 O 0.468947737 0.750022074 0.031110166 O 0.750022074 0.031110166 0.468947737 Writing output data file R_5.save Check: negative starting charge= -0.000301 NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.5993652 0.3460437 -0.1834364), wk = 0.7500000 k( 3) = ( 0.5993652 -0.3460437 -0.3668729), wk = 0.7500000 k( 4) = ( 0.0000000 0.0000000 -0.5503093), wk = 0.2500000 Check: negative/imaginary core charge= -0.000003 0.000000 Check: negative starting charge= -0.000301 negative rho (up, down): 0.232E-03 0.000E+00 extrapolated charge 64.00202, renormalised to 64.00000 total cpu time spent up to now is 279.02 secs Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.30 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 = 1.26E-08, avg # of iterations = 3.0 negative rho (up, down): 0.232E-03 0.000E+00 total cpu time spent up to now is 282.49 secs total energy = -362.39214392 Ry Harris-Foulkes estimate = -362.39055164 Ry estimated scf accuracy < 0.00000907 Ry iteration # 2 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 2.0 negative rho (up, down): 0.232E-03 0.000E+00 total cpu time spent up to now is 284.01 secs total energy = -362.39214418 Ry Harris-Foulkes estimate = -362.39214476 Ry estimated scf accuracy < 0.00000148 Ry iteration # 3 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-09, avg # of iterations = 3.0 negative rho (up, down): 0.232E-03 0.000E+00 total cpu time spent up to now is 285.85 secs total energy = -362.39214457 Ry Harris-Foulkes estimate = -362.39214456 Ry estimated scf accuracy < 0.00000012 Ry iteration # 4 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.88E-10, avg # of iterations = 1.2 negative rho (up, down): 0.232E-03 0.000E+00 total cpu time spent up to now is 287.79 secs total energy = -362.39214459 Ry Harris-Foulkes estimate = -362.39214457 Ry estimated scf accuracy < 0.00000006 Ry iteration # 5 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.63E-11, avg # of iterations = 3.0 negative rho (up, down): 0.232E-03 0.000E+00 total cpu time spent up to now is 290.11 secs total energy = -362.39214460 Ry Harris-Foulkes estimate = -362.39214460 Ry estimated scf accuracy < 0.00000001 Ry iteration # 6 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-11, avg # of iterations = 3.0 negative rho (up, down): 0.232E-03 0.000E+00 total cpu time spent up to now is 291.79 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 661 PWs) bands (ev): -24.8996 -24.6507 -13.4298 -13.3587 -10.3580 -10.3580 -9.8189 -9.8189 -6.7231 -6.7231 -6.3851 -6.1985 -5.0287 -5.0287 2.0506 2.3509 2.8685 2.8685 3.7421 4.8933 4.8933 5.1768 7.0913 7.0913 8.2288 8.2288 9.4152 9.4592 9.4592 9.8282 9.8282 10.4404 k = 0.5994 0.3460-0.1834 ( 648 PWs) bands (ev): -24.7590 -24.7551 -13.4644 -13.4638 -10.3530 -10.3527 -10.2073 -10.2062 -6.2934 -6.2909 -5.6216 -5.6185 -5.5854 -5.5822 2.8441 2.8460 3.2903 3.2920 4.3273 4.3283 4.4962 4.4974 7.5837 7.5839 8.4857 8.4865 8.5565 8.5566 8.7131 8.7142 10.4177 10.4190 k = 0.5994-0.3460-0.3669 ( 658 PWs) bands (ev): -24.7959 -24.7169 -13.7794 -13.1262 -10.8527 -10.8185 -9.6856 -9.4716 -6.4747 -6.4536 -6.3465 -5.9268 -5.0318 -5.0241 1.9659 3.2196 3.4108 3.7824 4.0666 4.0901 4.8791 4.9279 6.9022 7.3039 7.6699 7.8337 8.4888 8.8774 9.3951 9.5742 9.6479 10.9245 k = 0.0000 0.0000-0.5503 ( 660 PWs) bands (ev): -24.7776 -24.7738 -13.4129 -13.4126 -10.1316 -10.1316 -10.1312 -10.1312 -6.2308 -6.2284 -5.8502 -5.8502 -5.8472 -5.8472 2.3845 2.3852 3.7913 3.7913 3.7939 3.7939 4.1014 4.1020 8.0271 8.0271 8.0310 8.0310 9.3277 9.3277 9.3284 9.3284 9.9480 9.9492 ! total energy = -362.39214461 Ry Harris-Foulkes estimate = -362.39214460 Ry estimated scf accuracy < 3.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -55.71215737 Ry hartree contribution = 72.55199091 Ry xc contribution = -75.36559784 Ry ewald contribution = -303.86638030 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.232E-03 0.000E+00 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 3 force = -0.00000000 0.00000000 -0.00005012 atom 4 type 3 force = 0.00000000 -0.00000000 0.00005012 atom 5 type 2 force = -0.00006515 0.00021962 -0.00004243 atom 6 type 2 force = 0.00022277 -0.00005339 -0.00004243 atom 7 type 2 force = -0.00015762 -0.00016623 -0.00004243 atom 8 type 2 force = 0.00006515 -0.00021962 0.00004243 atom 9 type 2 force = -0.00022277 0.00005339 0.00004243 atom 10 type 2 force = 0.00015762 0.00016623 0.00004243 Total force = 0.000575 Total SCF correction = 0.000020 entering subroutine stress ... negative rho (up, down): 0.232E-03 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.33 -0.00000063 -0.00000000 -0.00000000 -0.09 -0.00 -0.00 0.00000000 -0.00000063 -0.00000000 0.00 -0.09 -0.00 0.00000000 -0.00000000 -0.00000538 0.00 -0.00 -0.79 number of scf cycles = 7 number of bfgs steps = 5 enthalpy old = -362.3921233543 Ry enthalpy new = -362.3921446081 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0003707165 bohr new conv_thr = 0.0000000022 Ry New celldm() values celldm(1) = 10.079310738 5.333741521 celldm(4) = 0.652041241 |tx| = 0.417108355 0.417108355 |ty| = 0.240817621 0.240817621 |tz| = 0.876371778 0.908513499 |c_tx| = 0.652041241 |c_ty| = 0.652041241 |c_tz| = 0.738095166 new unit-cell volume = 515.67046 a.u.^3 ( 76.41448 Ang^3 ) CELL_PARAMETERS (alat= 9.80206300) 0.417108355 -0.240817621 0.908513499 -0.000000000 0.481635242 0.908513499 -0.417108355 -0.240817621 0.908513499 ATOMIC_POSITIONS (crystal) Ca -0.000000000 0.000000000 0.000000000 Ca 0.500000000 0.500000000 0.500000000 C 0.250001206 0.250001206 0.250001206 C 0.749998794 0.749998794 0.749998794 O -0.031116809 0.531064905 0.249966655 O 0.531064905 0.249966655 -0.031116809 O 0.249966655 -0.031116809 0.531064905 O 0.031116809 0.468935095 0.750033345 O 0.468935095 0.750033345 0.031116809 O 0.750033345 0.031116809 0.468935095 Writing output data file R_5.save Check: negative starting charge= -0.000301 NEW-OLD atomic charge density approx. for the potential NEW k-points: k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.5993646 0.3460433 -0.1834499), wk = 0.7500000 k( 3) = ( 0.5993646 -0.3460433 -0.3668997), wk = 0.7500000 k( 4) = ( 0.0000000 0.0000000 -0.5503496), wk = 0.2500000 Check: negative/imaginary core charge= -0.000003 0.000000 Check: negative starting charge= -0.000301 negative rho (up, down): 0.231E-03 0.000E+00 extrapolated charge 63.99544, renormalised to 64.00000 total cpu time spent up to now is 305.29 secs Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.30 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 = 3.15E-10, avg # of iterations = 2.8 negative rho (up, down): 0.231E-03 0.000E+00 total cpu time spent up to now is 308.75 secs total energy = -362.39214446 Ry Harris-Foulkes estimate = -362.39574073 Ry estimated scf accuracy < 0.00000025 Ry iteration # 2 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.84E-10, avg # of iterations = 3.5 negative rho (up, down): 0.231E-03 0.000E+00 total cpu time spent up to now is 311.42 secs total energy = -362.39214483 Ry Harris-Foulkes estimate = -362.39214486 Ry estimated scf accuracy < 0.00000013 Ry iteration # 3 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-10, avg # of iterations = 1.0 negative rho (up, down): 0.231E-03 0.000E+00 total cpu time spent up to now is 313.25 secs total energy = -362.39214481 Ry Harris-Foulkes estimate = -362.39214484 Ry estimated scf accuracy < 0.00000006 Ry iteration # 4 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.66E-11, avg # of iterations = 2.5 negative rho (up, down): 0.231E-03 0.000E+00 total cpu time spent up to now is 315.55 secs total energy = -362.39214482 Ry Harris-Foulkes estimate = -362.39214482 Ry estimated scf accuracy < 2.5E-09 Ry iteration # 5 ecut= 20.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.92E-12, avg # of iterations = 2.8 negative rho (up, down): 0.231E-03 0.000E+00 total cpu time spent up to now is 320.14 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 661 PWs) bands (ev): -24.8980 -24.6490 -13.4279 -13.3568 -10.3567 -10.3567 -9.8174 -9.8174 -6.7217 -6.7217 -6.3836 -6.1969 -5.0267 -5.0267 2.0516 2.3522 2.8696 2.8696 3.7436 4.8950 4.8950 5.1789 7.0922 7.0922 8.2297 8.2297 9.4163 9.4606 9.4606 9.8296 9.8296 10.4416 k = 0.5994 0.3460-0.1834 ( 648 PWs) bands (ev): -24.7573 -24.7535 -13.4627 -13.4620 -10.3516 -10.3513 -10.2059 -10.2049 -6.2918 -6.2894 -5.6198 -5.6168 -5.5836 -5.5804 2.8452 2.8471 3.2916 3.2932 4.3288 4.3296 4.4977 4.4989 7.5850 7.5851 8.4869 8.4877 8.5577 8.5578 8.7145 8.7156 10.4188 10.4201 k = 0.5994-0.3460-0.3669 ( 658 PWs) bands (ev): -24.7942 -24.7152 -13.7778 -13.1243 -10.8515 -10.8172 -9.6840 -9.4699 -6.4732 -6.4521 -6.3449 -5.9251 -5.0299 -5.0222 1.9668 3.2208 3.4122 3.7839 4.0680 4.0916 4.8808 4.9293 6.9034 7.3047 7.6710 7.8347 8.4899 8.8786 9.3967 9.5757 9.6488 10.9257 k = 0.0000 0.0000-0.5503 ( 660 PWs) bands (ev): -24.7759 -24.7721 -13.4111 -13.4107 -10.1302 -10.1302 -10.1299 -10.1299 -6.2293 -6.2268 -5.8485 -5.8485 -5.8455 -5.8455 2.3857 2.3865 3.7926 3.7926 3.7952 3.7952 4.1029 4.1035 8.0281 8.0281 8.0321 8.0321 9.3289 9.3289 9.3298 9.3298 9.9492 9.9504 ! total energy = -362.39214482 Ry Harris-Foulkes estimate = -362.39214482 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -55.69245155 Ry hartree contribution = 72.54526330 Ry xc contribution = -75.36566991 Ry ewald contribution = -303.87928665 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.231E-03 0.000E+00 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 3 force = 0.00000000 0.00000000 -0.00004163 atom 4 type 3 force = 0.00000000 -0.00000000 0.00004163 atom 5 type 2 force = 0.00004194 0.00001686 -0.00004124 atom 6 type 2 force = -0.00000637 -0.00004475 -0.00004124 atom 7 type 2 force = -0.00003557 0.00002789 -0.00004124 atom 8 type 2 force = -0.00004194 -0.00001686 0.00004124 atom 9 type 2 force = 0.00000637 0.00004475 0.00004124 atom 10 type 2 force = 0.00003557 -0.00002789 0.00004124 Total force = 0.000161 Total SCF correction = 0.000081 SCF correction compared to forces is too large, reduce conv_thr entering subroutine stress ... negative rho (up, down): 0.231E-03 0.000E+00 total stress (Ry/bohr**3) (kbar) P= -0.15 -0.00000095 0.00000000 0.00000000 -0.14 0.00 0.00 -0.00000000 -0.00000095 -0.00000000 -0.00 -0.14 -0.00 0.00000000 -0.00000000 -0.00000111 0.00 -0.00 -0.16 bfgs converged in 8 scf cycles and 6 bfgs steps (criteria: energy < 0.10E-05, force < 0.10E-03, cell < 0.50E+00) End of BFGS Geometry Optimization Final enthalpy = -362.3921448189 Ry Begin final coordinates New celldm() values celldm(1) = 10.079310738 5.333741521 celldm(4) = 0.652041241 |tx| = 0.417108355 0.417108355 |ty| = 0.240817621 0.240817621 |tz| = 0.876371778 0.908513499 |c_tx| = 0.652041241 |c_ty| = 0.652041241 |c_tz| = 0.738095166 new unit-cell volume = 515.67046 a.u.^3 ( 76.41448 Ang^3 ) CELL_PARAMETERS (alat= 9.80206300) 0.417108355 -0.240817621 0.908513499 -0.000000000 0.481635242 0.908513499 -0.417108355 -0.240817621 0.908513499 ATOMIC_POSITIONS (crystal) Ca -0.000000000 0.000000000 0.000000000 Ca 0.500000000 0.500000000 0.500000000 C 0.250001206 0.250001206 0.250001206 C 0.749998794 0.749998794 0.749998794 O -0.031116809 0.531064905 0.249966655 O 0.531064905 0.249966655 -0.031116809 O 0.249966655 -0.031116809 0.531064905 O 0.031116809 0.468935095 0.750033345 O 0.468935095 0.750033345 0.031116809 O 0.750033345 0.031116809 0.468935095 End final coordinates Writing output data file R_5.save init_run : 4.80s CPU 5.27s WALL ( 1 calls) electrons : 128.24s CPU 212.96s WALL ( 8 calls) update_pot : 24.56s CPU 31.21s WALL ( 7 calls) forces : 18.86s CPU 23.43s WALL ( 8 calls) stress : 41.88s CPU 51.83s WALL ( 8 calls) Called by init_run: wfcinit : 0.35s CPU 0.48s WALL ( 1 calls) potinit : 1.17s CPU 1.22s WALL ( 1 calls) Called by electrons: c_bands : 67.05s CPU 119.72s WALL ( 83 calls) sum_band : 32.05s CPU 48.07s WALL ( 83 calls) v_of_rho : 9.23s CPU 15.02s WALL ( 89 calls) newd : 20.35s CPU 27.76s WALL ( 89 calls) mix_rho : 0.87s CPU 1.84s WALL ( 83 calls) Called by c_bands: init_us_2 : 0.67s CPU 0.90s WALL ( 732 calls) cegterg : 65.15s CPU 117.17s WALL ( 332 calls) Called by *egterg: h_psi : 46.56s CPU 86.65s WALL ( 1258 calls) s_psi : 2.29s CPU 2.81s WALL ( 1258 calls) g_psi : 0.35s CPU 0.39s WALL ( 922 calls) cdiaghg : 8.80s CPU 12.89s WALL ( 1218 calls) Called by h_psi: add_vuspsi : 2.58s CPU 3.53s WALL ( 1258 calls) General routines calbec : 3.27s CPU 5.80s WALL ( 1654 calls) cft3s : 44.87s CPU 92.13s WALL ( 74195 calls) interpolate : 0.99s CPU 1.69s WALL ( 172 calls) Parallel routines fft_scatter : 10.73s CPU 46.84s WALL ( 74195 calls) PWSCF : 3m40.81s CPU time, 5m28.54s WALL time This run was terminated on: 16:57:51 23Dec2010 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=