Program PWSCF v.6.1 (svn rev. 13369) starts on 3Mar2017 at 0: 1:37 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 vdw-ts.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 gamma-point specific algorithms are used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 265 265 61 9267 9267 1141 bravais-lattice index = 4 lattice parameter (alat) = 4.6600 a.u. unit-cell volume = 227.8567 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 16.00 (up: 8.00, down: 8.00) number of Kohn-Sham states= 8 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 180.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.5000 number of iterations used = 20 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) celldm(1)= 4.660000 celldm(2)= 0.000000 celldm(3)= 2.600000 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 2.600000 ) 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 0.384615 ) PseudoPot. # 1 for C read from file: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/C.pbe-mt_gipaw.UPF MD5 check sum: 5ac2f21f2c440b14befe521540822c15 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1073 points, 1 beta functions with: l(1) = 0 atomic species valence mass pseudopotential C 4.00 12.00000 C ( 1.00) Starting magnetic structure atomic species magnetization C 0.000 8 Sym. Ops., with inversion, found ( 4 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( -0.5000000 0.8660254 1.9500000 ) 2 C tau( 2) = ( 0.5000050 0.2886722 1.9500000 ) 3 C tau( 3) = ( -0.5000000 0.8660254 0.6500000 ) 4 C tau( 4) = ( -0.0000050 0.5773532 0.6500000 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 Dense grid: 4634 G-vectors FFT dimensions: ( 20, 20, 54) Estimated max dynamical RAM per process > 9.52MB Generating pointlists ... new r_m : 0.2382 (alat units) 1.1098 (a.u.) for type 1 TS-vdW initialization --------------------- Determining TS-vdW damping function parameters... ddamp = 20.000000 sR = 0.940000 Initializing species # 1 with atomic symbol C Radial grid parameter: NrgpA is 1073. Radial grid parameter: gfctrA is 0.000152. Radial grid parameter: dxA is 0.012500. The number of valence electrons, eref, is 3.499999999998508. The reference free atom volume, vref, is 24.844374096763804 bohr^3. Determining intial radial grid cutoff... An acceptable radial grid cutoff was determined by retaining 853 of 1073 radial grid points. The magnitude of the atomic pseudo-density at the radial grid cutoff is 1.954562E-06. Using this radial grid cutoff value of 6.412444341510000 au: The free atom volume computed with this cutoff is 24.632690833739371 bohr^3 with an error of 0.852%. Linear grid spacing was computed as: 0.007412444341510 bohr. The free atom static dipole polarizability is 12.000000 bohr^3. The free atom homonuclear C6 coefficient is 46.600000 Hartree bohr^6. The free atom vdW radius is 3.590000 bohr. Initial potential from superposition of free atoms starting charge 13.99999, renormalised to 16.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 0.3 secs per-process dynamical memory: 6.0 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 0.3 secs total energy = -44.61297172 Ry Harris-Foulkes estimate = -44.69255634 Ry estimated scf accuracy < 0.34189336 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.14E-03, avg # of iterations = 1.0 total cpu time spent up to now is 0.4 secs total energy = -44.61313307 Ry Harris-Foulkes estimate = -44.62160805 Ry estimated scf accuracy < 0.06373701 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.98E-04, avg # of iterations = 2.0 total cpu time spent up to now is 0.5 secs total energy = -44.61797314 Ry Harris-Foulkes estimate = -44.61953729 Ry estimated scf accuracy < 0.00226115 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.41E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.6 secs total energy = -44.61805869 Ry Harris-Foulkes estimate = -44.61799536 Ry estimated scf accuracy < 0.00054799 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.42E-06, avg # of iterations = 2.0 total cpu time spent up to now is 0.6 secs total energy = -44.61813147 Ry Harris-Foulkes estimate = -44.61812257 Ry estimated scf accuracy < 0.00000058 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.60E-09, avg # of iterations = 4.0 total cpu time spent up to now is 0.7 secs total energy = -44.61813244 Ry Harris-Foulkes estimate = -44.61813455 Ry estimated scf accuracy < 0.00000018 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 1.0 total cpu time spent up to now is 0.8 secs total energy = -44.61813249 Ry Harris-Foulkes estimate = -44.61813512 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.09E-10, avg # of iterations = 3.0 Magnetic moment per site: atom: 1 charge: 1.7975 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.7974 magn: -0.0000 constr: 0.0000 atom: 3 charge: 1.7976 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.7974 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 0.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 571 PWs) bands (ev): -11.6579 -11.1807 -1.0803 1.6094 5.2555 5.2559 5.2898 5.2901 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 571 PWs) bands (ev): -11.6579 -11.1807 -1.0803 1.6094 5.2555 5.2559 5.2898 5.2901 highest occupied level (ev): 5.2901 ! total energy = -44.61813252 Ry Harris-Foulkes estimate = -44.61813317 Ry estimated scf accuracy < 6.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -7.24783047 Ry hartree contribution = 12.89559125 Ry xc contribution = -14.35233724 Ry ewald contribution = -35.87244955 Ry Dispersion T-S Correction = -0.04110651 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 8 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00147138 0.00084950 0.00000000 atom 2 type 1 force = 0.00137999 -0.00079673 0.00000000 atom 3 type 1 force = 0.00147138 -0.00084950 -0.00000000 atom 4 type 1 force = -0.00137999 0.00079673 0.00000000 Total force = 0.003294 Total SCF correction = 0.000014 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 188.77 0.00126381 -0.00001279 0.00000000 185.91 -1.88 0.00 -0.00001279 0.00124905 0.00000000 -1.88 183.74 0.00 0.00000000 0.00000000 0.00133682 0.00 0.00 196.65 Writing output data file pwscf.save init_run : 0.37s CPU 0.23s WALL ( 1 calls) electrons : 1.80s CPU 0.61s WALL ( 1 calls) forces : 0.03s CPU 0.03s WALL ( 1 calls) stress : 0.06s CPU 0.06s WALL ( 1 calls) Called by init_run: wfcinit : 0.04s CPU 0.03s WALL ( 1 calls) potinit : 0.19s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 0.14s CPU 0.12s WALL ( 8 calls) sum_band : 0.12s CPU 0.04s WALL ( 8 calls) v_of_rho : 1.69s CPU 0.46s WALL ( 9 calls) mix_rho : 0.01s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 38 calls) regterg : 0.14s CPU 0.12s WALL ( 16 calls) Called by sum_band: Called by *egterg: h_psi : 0.14s CPU 0.12s WALL ( 52 calls) g_psi : 0.00s CPU 0.00s WALL ( 34 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 50 calls) Called by h_psi: h_psi:pot : 0.14s CPU 0.12s WALL ( 52 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 52 calls) vloc_psi : 0.13s CPU 0.11s WALL ( 52 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 52 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 62 calls) fft : 0.19s CPU 0.09s WALL ( 198 calls) fftw : 0.18s CPU 0.12s WALL ( 482 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls) PWSCF : 2.31s CPU 1.00s WALL This run was terminated on: 0: 1:38 3Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=