diff --git a/dpdata/abacus/relax.py b/dpdata/abacus/relax.py index db910fc7e..b9cb99053 100644 --- a/dpdata/abacus/relax.py +++ b/dpdata/abacus/relax.py @@ -158,10 +158,13 @@ def get_coords_from_log(loglines, natoms): cells *= bohr2ang coords *= bohr2ang - virial = np.zeros([len(cells), 3, 3]) - for i in range(len(cells)): - volume = np.linalg.det(cells[i, :, :].reshape([3, 3])) - virial[i] = stress[i] * kbar2evperang3 * volume + if len(stress) > 0: + virial = np.zeros([len(cells), 3, 3]) + for i in range(len(cells)): + volume = np.linalg.det(cells[i, :, :].reshape([3, 3])) + virial[i] = stress[i] * kbar2evperang3 * volume + else: + virial = None return energy, cells, coords, force, stress, virial @@ -203,7 +206,8 @@ def get_frame(fname): data["coords"] = coords data["energies"] = energy data["forces"] = force - data["virials"] = virial + if isinstance(virial, np.ndarray): + data["virials"] = virial data["stress"] = stress data["orig"] = np.zeros(3) diff --git a/tests/abacus.relax/OUT.abacus/running_cell-relax.log.nostress b/tests/abacus.relax/OUT.abacus/running_cell-relax.log.nostress new file mode 100644 index 000000000..a77e71aab --- /dev/null +++ b/tests/abacus.relax/OUT.abacus/running_cell-relax.log.nostress @@ -0,0 +1,1397 @@ + + ABACUS v3.3.4 + + Atomic-orbital Based Ab-initio Computation at UStc + + Website: http://abacus.ustc.edu.cn/ + Documentation: https://abacus.deepmodeling.com/ + Repository: https://github.com/abacusmodeling/abacus-develop + https://github.com/deepmodeling/abacus-develop + Commit: e0530a7ae (Tue Sep 19 10:10:45 2023 +0800) + + Start Time is Tue Oct 10 14:36:36 2023 + + ------------------------------------------------------------------------------------ + + READING GENERAL INFORMATION + global_out_dir = OUT.ABACUS/ + global_in_card = INPUT + pseudo_dir = + orbital_dir = + DRANK = 1 + DSIZE = 2 + DCOLOR = 1 + GRANK = 1 + GSIZE = 1 + The esolver type has been set to : ksdft_lcao + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading atom information in unitcell: | + | From the input file and the structure file we know the number of | + | different elments in this unitcell, then we list the detail | + | information for each element, especially the zeta and polar atomic | + | orbital number for each element. The total atom number is counted. | + | We calculate the nearest atom distance for each atom and show the | + | Cartesian and Direct coordinates for each atom. We list the file | + | address for atomic orbitals. The volume and the lattice vectors | + | in real and reciprocal space is also shown. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + READING UNITCELL INFORMATION + ntype = 1 + lattice constant (Bohr) = 15 + lattice constant (Angstrom) = 7.93766 + + READING ATOM TYPE 1 + atom label = Si + L=0, number of zeta = 2 + L=1, number of zeta = 2 + L=2, number of zeta = 1 + number of atom for this type = 2 + + TOTAL ATOM NUMBER = 2 + + CARTESIAN COORDINATES ( UNIT = 15 Bohr ). + atom x y z mag vx vy vz + tauc_Si1 0 0 0 0 0 0 0 + tauc_Si2 0.280000000001 0 0 0 0 0 0 + + + Volume (Bohr^3) = 3375 + Volume (A^3) = 500.122803248 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +1 +0 +0 + +0 +1 +0 + +0 +0 +1 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +1 -0 +0 + -0 +1 -0 + +0 -0 +1 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading pseudopotentials files: | + | The pseudopotential file is in UPF format. The 'NC' indicates that | + | the type of pseudopotential is 'norm conserving'. Functional of | + | exchange and correlation is decided by 4 given parameters in UPF | + | file. We also read in the 'core correction' if there exists. | + | Also we can read the valence electrons number and the maximal | + | angular momentum used in this pseudopotential. We also read in the | + | trail wave function, trail atomic density and local-pseudopotential| + | on logrithmic grid. The non-local pseudopotential projector is also| + | read in if there is any. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is Si.pz-vbc.UPF + pseudopotential type = NC + exchange-correlation functional = PZ + nonlocal core correction = 0 + valence electrons = 4 + lmax = 1 + number of zeta = 2 + number of projectors = 2 + L of projector = 0 + L of projector = 1 + initial pseudo atomic orbital number = 8 + NLOCAL = 26 + + Warning_Memory_Consuming allocated: FFT::grid 5.6953125 MB + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of charge/potential: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane waves | + | is 'npw' in each processor. | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP THE PLANE WAVE BASIS + energy cutoff for charge/potential (unit:Ry) = 200 + fft grid for charge/potential = [ 72, 72, 72 ] + fft grid division = [ 4, 4, 4 ] + big fft grid for charge/potential = [ 18, 18, 18 ] + nbxx = 2916 + nrxx = 186624 + + SETUP PLANE WAVES FOR CHARGE/POTENTIAL + number of plane waves = 161235 + number of sticks = 3577 + + PARALLEL PW FOR CHARGE/POTENTIAL + PROC COLUMNS(POT) PW + 1 1789 80617 + 2 1788 80618 + --------------- sum ------------------- + 2 3577 161235 + number of |g| = 951 + max |g| = 1139 + min |g| = 0 + + SETUP THE ELECTRONS NUMBER + electron number of element Si = 4 + total electron number of element Si = 8 + AUTOSET number of electrons: = 8 + DONE : SETUP UNITCELL Time : 0.0676418824696 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup K-points | + | We setup the k-points according to input parameters. | + | The reduced k-points are set according to symmetry operations. | + | We treat the spin as another set of k-points. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP K-POINTS + nspin = 1 + Input type of k points = Monkhorst-Pack(Gamma) + nkstot = 1 + nkstot_ibz = 1 + IBZ DirectX DirectY DirectZ Weight ibz2bz + 1 0 0 0 1 0 + nkstot now = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 1 + + k-point number in this process = 1 + minimum distributed K point number = 1 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0 0 0 2 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 2 + DONE : INIT K-POINTS Time : 0.0679309559782 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of wave functions: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane wave of | + | each k-point is 'npwk[ik]' in each processor | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP PLANE WAVES FOR WAVE FUNCTIONS + energy cutoff for wavefunc (unit:Ry) = 50 + fft grid for wave functions = [ 72, 72, 72 ] + number of plane waves = 20005 + number of sticks = 885 + + PARALLEL PW FOR WAVE FUNCTIONS + PROC COLUMNS(POT) PW + 1 443 10003 + 2 442 10002 + --------------- sum ------------------- + 2 885 20005 + DONE : INIT PLANEWAVE Time : 0.0725195150735 (SEC) + + occupied bands = 4 + NLOCAL = 26 + NBANDS = 16 + NBANDS = 16 + + READING ORBITAL FILE NAMES FOR LCAO + orbital file: ../../../tests/PP_ORB/./Si_lda_8.0au_50Ry_2s2p1d + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup numerical orbitals: | + | This part setup: numerical atomic orbitals, non-local projectors | + | and neutral potential (1D). The atomic orbitals information | + | including the radius, angular momentum and zeta number. | + | The neutral potential is the sum of local part of pseudopotential | + | and potential given by atomic charge, they will cancel out beyond | + | a certain radius cutoff, because the Z/r character. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP ONE DIMENSIONAL ORBITALS/POTENTIAL + delta k (1/Bohr) = 0.01 + delta r (Bohr) = 0.01 + dr_uniform (Bohr) = 0.001 + rmax (Bohr) = 30 + kmesh = 711 + ORBITAL L N nr dr RCUT CHECK_UNIT NEW_UNIT + 1 0 0 801 0.01 8 1 1 + 2 0 1 801 0.01 8 1 1 + 3 1 0 801 0.01 8 1 1 + 4 1 1 801 0.01 8 1 1 + 5 2 0 801 0.01 8 1 1 + SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS + max number of nonlocal projetors among all species is 2 + + SETUP THE DIVISION OF H/S MATRIX + divide the H&S matrix using 2D block algorithms. + nb2d = 1 + global2local_row dimension = 26 + global2local_col dimension = 26 + nloc = 338 + + ------------------------------------------- + STEP OF RELAXATION : 1 + ------------------------------------------- + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 8 + longest nonlocal projector rcut (Bohr) = 5.01 + searching radius is (Bohr)) = 16 + searching radius unit is (Bohr)) = 15 + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 72, 72, 72 ] + big cell numbers in grid = [ 18, 18, 18 ] + meshcell numbers in big cell = [ 4, 4, 4 ] + extended fft grid = [ 10, 10, 10 ] + dimension of extened grid = [ 39, 39, 39 ] + UnitCellTotal = 27 + Atom number in sub-FFT-grid = 2 + Local orbitals number in sub-FFT-grid = 26 + lgd_last = 0 + lgd_now = 26 + allocate DM , the dimension is 26 + enter setAlltoallvParameter, nblk = 1 + pnum = 0 + prow = 0 + pcol = 0 + nRow_in_proc = 26 + nCol_in_proc = 13 + pnum = 1 + prow = 0 + pcol = 1 + nRow_in_proc = 26 + nCol_in_proc = 13 +receiver_size is 676 ; receiver_size of each process is: +338 338 +sender_size is 676 ; sender_size of each process is: +338 338 + init_chg = atomic + DONE : INIT SCF Time : 0.288423 (SEC) + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb +--------------AUTO-SET--------------- + Autoset mixing_beta to 0.7 + Autoset mixing_gg0 to 0 +------------------------------------- + + Warning_Memory_Consuming allocated: ChgMix::Rrho 11.3906 MB + + Warning_Memory_Consuming allocated: ChgMix::dRrho 9.9668 MB + + Warning_Memory_Consuming allocated: ChgMix::drho 9.9668 MB + + Density error is 0.180751569625 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2013293385 -206.8246961780 +E_Harris -15.2425400057 -207.3853960707 +E_Fermi -0.3598643762 -4.8962060240 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.156065124268 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2013815120 -206.8254060345 +E_Harris -14.9858718979 -203.8932473090 +E_Fermi -0.2889518174 -3.9313911636 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.126809290852 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2150325554 -207.0111380095 +E_Harris -15.2614471843 -207.6426414320 +E_Fermi -0.2916013792 -3.9674403015 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0297310465632 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2172217249 -207.0409231882 +E_Harris -15.2632171873 -207.6667235583 +E_Fermi -0.2994278914 -4.0739254636 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0204748350332 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2174675539 -207.0442678629 +E_Harris -15.2150578457 -207.0114821006 +E_Fermi -0.2979257327 -4.0534875459 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00358291298089 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2175843784 -207.0458573417 +E_Harris -15.2144099768 -207.0026673922 +E_Fermi -0.2980888472 -4.0557068323 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000137852108918 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2175868493 -207.0458909609 +E_Harris -15.2179842616 -207.0512980320 +E_Fermi -0.2980849031 -4.0556531704 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000156704082002 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2175868470 -207.0458909294 +E_Harris -15.2175271722 -207.0450790117 +E_Fermi -0.2980751674 -4.0555207089 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 9-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000113776248293 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2175868415 -207.0458908541 +E_Harris -15.2176057193 -207.0461476993 +E_Fermi -0.2980749477 -4.0555177197 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 10-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 6.11456847146e-06 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2175868445 -207.0458908947 +E_Harris -15.2176033874 -207.0461159728 +E_Fermi -0.2980747991 -4.0555156977 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 11-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 3.79671375115e-06 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2175868445 -207.0458908949 +E_Harris -15.2175858517 -207.0458773876 +E_Fermi -0.2980747945 -4.0555156356 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 1 ELEC= 12-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 2.1688243861e-09 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- +E_KohnSham -15.2175868445 -207.0458908947 +E_KS(sigma->0) -15.2099423108 -206.9418816778 +E_Harris -15.2175874535 -207.0458991809 +E_band -4.0123371539 -54.5906475901 +E_one_elec -15.2862509583 -207.9801140907 +E_Hartree 8.3645248223 113.8051986462 +E_xc -4.1857282910 -56.9497550371 +E_Ewald -4.0948433501 -55.7132019794 +E_entropy(-TS) -0.0152890674 -0.2080184337 +E_descf 0.0000000000 0.0000000000 +E_exx 0.0000000000 0.0000000000 +E_Fermi -0.2980747965 -4.0555156632 +---------------------------------------------------------- + + charge density convergence is achieved + final etot is -207.04589089 eV + EFERMI = -4.0555156632 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (10003 pws) + 1 -11.4912 2.00000 + 2 -7.60755 2.00000 + 3 -4.11584 1.46935 + 4 -4.08812 1.26533 + 5 -4.08812 1.26533 + 6 -1.05823 0.00000 + 7 -1.05823 0.00000 + 8 3.33208 0.00000 + 9 4.05667 0.00000 + 10 5.18172 0.00000 + 11 6.86533 0.00000 + 12 6.86533 0.00000 + 13 8.35917 0.00000 + 14 8.52401 0.00000 + 15 8.52822 0.00000 + 16 8.81287 0.00000 + + correction force for each atom along direction 1 is 2.15933e-05 + correction force for each atom along direction 2 is 2.27115e-16 + correction force for each atom along direction 3 is -2.17812e-16 + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Si1 -0.29898121 0 0 + Si2 +0.29898121 0 0 + + Relaxation is not converged yet! + + CARTESIAN COORDINATES ( UNIT = 15.000000 Bohr ). + atom x y z mag vx vy vz + tauc_Si1 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + tauc_Si2 0.281883309397 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + + + ------------------------------------------- + STEP OF RELAXATION : 2 + ------------------------------------------- + Find the file, try to read charge from file. + read in fermi energy = 0.00000000000 + NEW-OLD atomic charge density approx. for the potential ! + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 8.00 + longest nonlocal projector rcut (Bohr) = 5.01 + searching radius is (Bohr)) = 16.0 + searching radius unit is (Bohr)) = 15.0 + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 72, 72, 72 ] + big cell numbers in grid = [ 18, 18, 18 ] + meshcell numbers in big cell = [ 4, 4, 4 ] + extended fft grid = [ 10, 10, 10 ] + dimension of extened grid = [ 39, 39, 39 ] + UnitCellTotal = 27 + Atom number in sub-FFT-grid = 2 + Local orbitals number in sub-FFT-grid = 26 + lgd_last = 26 + lgd_now = 26 + allocate DM , the dimension is 26 + enter setAlltoallvParameter, nblk = 1 + pnum = 0 + prow = 0 + pcol = 0 + nRow_in_proc = 26 + nCol_in_proc = 13 + pnum = 1 + prow = 0 + pcol = 1 + nRow_in_proc = 26 + nCol_in_proc = 13 +receiver_size is 676 ; receiver_size of each process is: +338 338 +sender_size is 676 ; sender_size of each process is: +338 338 + DONE : INIT SCF Time : 2.74642 (SEC) + + + LCAO ALGORITHM --------------- ION= 2 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0168954682260 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2175193830 -207.0449730344 +E_Harris -15.2179258264 -207.0505029798 +E_Fermi -0.2961807207 -4.0297454387 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 2 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0518353196815 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2172250690 -207.0409686875 +E_Harris -15.2216102024 -207.1006314869 +E_Fermi -0.2971601847 -4.0430717302 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 2 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00105868740176 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2178444267 -207.0493954808 +E_Harris -15.2054770305 -206.8811284235 +E_Fermi -0.2968921352 -4.0394247300 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 2 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00100940956423 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2178436236 -207.0493845539 +E_Harris -15.2179619963 -207.0509950967 +E_Fermi -0.2968425171 -4.0387496416 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 2 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000251820456033 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2178448391 -207.0494010914 +E_Harris -15.2181672624 -207.0537878854 +E_Fermi -0.2968538269 -4.0389035193 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 2 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 7.94322566771e-05 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2178448951 -207.0494018540 +E_Harris -15.2179378285 -207.0506662780 +E_Fermi -0.2968736543 -4.0391732848 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 2 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.96701255220e-06 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2178448967 -207.0494018751 +E_Harris -15.2178128580 -207.0489659664 +E_Fermi -0.2968701291 -4.0391253214 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 2 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 6.23610651249e-07 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2178448967 -207.0494018753 +E_Harris -15.2178453059 -207.0494074433 +E_Fermi -0.2968701680 -4.0391258508 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 2 ELEC= 9-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 2.92360923727e-08 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- +E_KohnSham -15.2178448967 -207.0494018751 +E_KS(sigma->0) -15.2102395884 -206.9459263474 +E_Harris -15.2178450198 -207.0494035507 +E_band -4.0037521939 -54.4738432173 +E_one_elec -15.2087341393 -206.9254436611 +E_Hartree 8.3269389515 113.2938166390 +E_xc -4.1809665876 -56.8849687391 +E_Ewald -4.1398725048 -56.3258550587 +E_entropy(-TS) -0.0152106166 -0.2069510553 +E_descf 0.0000000000 0.0000000000 +E_exx 0.0000000000 0.0000000000 +E_Fermi -0.2968701786 -4.0391259950 +---------------------------------------------------------- + + charge density convergence is achieved + final etot is -207.04940188 eV + EFERMI = -4.0391259950 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (10003 pws) + 1 -11.4492 2.00000 + 2 -7.62228 2.00000 + 3 -4.10453 1.50341 + 4 -4.06956 1.24829 + 5 -4.06956 1.24829 + 6 -1.08365 0.00000 + 7 -1.08365 0.00000 + 8 3.26511 0.00000 + 9 4.05898 0.00000 + 10 5.18262 0.00000 + 11 6.89860 0.00000 + 12 6.89860 0.00000 + 13 8.35639 0.00000 + 14 8.54894 0.00000 + 15 8.55303 0.00000 + 16 8.78009 0.00000 + + correction force for each atom along direction 1 is 5.02305e-05 + correction force for each atom along direction 2 is -4.05967e-15 + correction force for each atom along direction 3 is -3.16091e-15 + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Si1 -0.16990488 0 0 + Si2 +0.16990488 0 0 + + Relaxation is not converged yet! + + CARTESIAN COORDINATES ( UNIT = 15.000000 Bohr ). + atom x y z mag vx vy vz + tauc_Si1 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + tauc_Si2 0.284362334512 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + + + ------------------------------------------- + STEP OF RELAXATION : 3 + ------------------------------------------- + Find the file, try to read charge from file. + read in fermi energy = 0.00000000000 + first order charge density extrapolation ! + Find the file, try to read charge from file. + read in fermi energy = 0.00000000000 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 8.00 + longest nonlocal projector rcut (Bohr) = 5.01 + searching radius is (Bohr)) = 16.0 + searching radius unit is (Bohr)) = 15.0 + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 72, 72, 72 ] + big cell numbers in grid = [ 18, 18, 18 ] + meshcell numbers in big cell = [ 4, 4, 4 ] + extended fft grid = [ 10, 10, 10 ] + dimension of extened grid = [ 39, 39, 39 ] + UnitCellTotal = 27 + Atom number in sub-FFT-grid = 2 + Local orbitals number in sub-FFT-grid = 26 + lgd_last = 26 + lgd_now = 26 + allocate DM , the dimension is 26 + enter setAlltoallvParameter, nblk = 1 + pnum = 0 + prow = 0 + pcol = 0 + nRow_in_proc = 26 + nCol_in_proc = 13 + pnum = 1 + prow = 0 + pcol = 1 + nRow_in_proc = 26 + nCol_in_proc = 13 +receiver_size is 676 ; receiver_size of each process is: +338 338 +sender_size is 676 ; sender_size of each process is: +338 338 + DONE : INIT SCF Time : 4.81331 (SEC) + + + LCAO ALGORITHM --------------- ION= 3 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00452318833251 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179529883 -207.0508725373 +E_Harris -15.2179805856 -207.0512480174 +E_Fermi -0.2950793488 -4.0147605064 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 3 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0126477900130 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179373427 -207.0506596677 +E_Harris -15.2187956089 -207.0623369786 +E_Fermi -0.2953608067 -4.0185899366 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 3 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000229908558519 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179750967 -207.0511733374 +E_Harris -15.2155772307 -207.0185486963 +E_Fermi -0.2952721109 -4.0173831692 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 3 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000176918130049 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179750604 -207.0511728440 +E_Harris -15.2179890190 -207.0513627592 +E_Fermi -0.2952608170 -4.0172295074 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 3 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 8.06492625182e-05 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179751029 -207.0511734217 +E_Harris -15.2180437237 -207.0521070555 +E_Fermi -0.2952643859 -4.0172780649 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 3 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 2.15735574673e-05 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179751088 -207.0511735013 +E_Harris -15.2179877529 -207.0513455330 +E_Fermi -0.2952680618 -4.0173280777 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 3 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 7.77502128777e-07 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179751089 -207.0511735026 +E_Harris -15.2179663369 -207.0510541546 +E_Fermi -0.2952667581 -4.0173103395 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 3 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 6.29521796612e-08 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- +E_KohnSham -15.2179751089 -207.0511735028 +E_KS(sigma->0) -15.2104340893 -206.9485726681 +E_Harris -15.2179754378 -207.0511779776 +E_band -3.9924677142 -54.3203099945 +E_one_elec -15.1084358176 -205.5608149869 +E_Hartree 8.2784235056 112.6337301328 +E_xc -4.1748486280 -56.8017296279 +E_Ewald -4.1980321297 -57.1171573515 +E_entropy(-TS) -0.0150820391 -0.2052016694 +E_descf 0.0000000000 0.0000000000 +E_exx 0.0000000000 0.0000000000 +E_Fermi -0.2952667970 -4.0173108700 +---------------------------------------------------------- + + charge density convergence is achieved + final etot is -207.05117350 eV + EFERMI = -4.0173108700 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (10003 pws) + 1 -11.3940 2.00000 + 2 -7.64171 2.00000 + 3 -4.08957 1.54742 + 4 -4.04497 1.22629 + 5 -4.04497 1.22629 + 6 -1.11642 0.00000 + 7 -1.11642 0.00000 + 8 3.17803 0.00000 + 9 4.06227 0.00000 + 10 5.18446 0.00000 + 11 6.94310 0.00000 + 12 6.94310 0.00000 + 13 8.35330 0.00000 + 14 8.58190 0.00000 + 15 8.58585 0.00000 + 16 8.73799 0.00000 + + correction force for each atom along direction 1 is 7.37304e-05 + correction force for each atom along direction 2 is -2.58199e-16 + correction force for each atom along direction 3 is -1.65026e-14 + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Si1 -0.0081614456 0 0 + Si2 +0.0081614456 0 0 + + Relaxation is not converged yet! + + CARTESIAN COORDINATES ( UNIT = 15.000000 Bohr ). + atom x y z mag vx vy vz + tauc_Si1 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + tauc_Si2 0.284487424157 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + + + ------------------------------------------- + STEP OF RELAXATION : 4 + ------------------------------------------- + Find the file, try to read charge from file. + read in fermi energy = 0.00000000000 + first order charge density extrapolation ! + Find the file, try to read charge from file. + read in fermi energy = 0.00000000000 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Search adjacent atoms: | + | Set the adjacent atoms for each atom and set the periodic boundary | + | condition for the atoms on real space FFT grid. For k-dependent | + | algorithm, we also need to set the sparse H and S matrix element | + | for each atom. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS + longest orb rcut (Bohr) = 8.00 + longest nonlocal projector rcut (Bohr) = 5.01 + searching radius is (Bohr)) = 16.0 + searching radius unit is (Bohr)) = 15.0 + + SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION + real space grid = [ 72, 72, 72 ] + big cell numbers in grid = [ 18, 18, 18 ] + meshcell numbers in big cell = [ 4, 4, 4 ] + extended fft grid = [ 10, 10, 10 ] + dimension of extened grid = [ 39, 39, 39 ] + UnitCellTotal = 27 + Atom number in sub-FFT-grid = 2 + Local orbitals number in sub-FFT-grid = 26 + lgd_last = 26 + lgd_now = 26 + allocate DM , the dimension is 26 + enter setAlltoallvParameter, nblk = 1 + pnum = 0 + prow = 0 + pcol = 0 + nRow_in_proc = 26 + nCol_in_proc = 13 + pnum = 1 + prow = 0 + pcol = 1 + nRow_in_proc = 26 + nCol_in_proc = 13 +receiver_size is 676 ; receiver_size of each process is: +338 338 +sender_size is 676 ; sender_size of each process is: +338 338 + DONE : INIT SCF Time : 6.77403 (SEC) + + + LCAO ALGORITHM --------------- ION= 4 ELEC= 1-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0210093305713 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2174740267 -207.0443559304 +E_Harris -15.2180946308 -207.0527996824 +E_Fermi -0.2959758019 -4.0269573753 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 4 ELEC= 2-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.0520812264530 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2173695919 -207.0429350218 +E_Harris -15.2151104840 -207.0121982820 +E_Fermi -0.2944468872 -4.0061554237 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 4 ELEC= 3-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00255897180276 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179722664 -207.0511348291 +E_Harris -15.2285489496 -207.1950379867 +E_Fermi -0.2951521387 -4.0157508630 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 4 ELEC= 4-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.00152160816587 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179745476 -207.0511658660 +E_Harris -15.2184116348 -207.0571127427 +E_Fermi -0.2951986701 -4.0163839550 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 4 ELEC= 5-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000884467080098 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179752767 -207.0511757857 +E_Harris -15.2176581299 -207.0468607828 +E_Fermi -0.2951950382 -4.0163345403 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 4 ELEC= 6-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 0.000151921968907 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179755488 -207.0511794881 +E_Harris -15.2177962138 -207.0487395102 +E_Fermi -0.2951848623 -4.0161960903 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 4 ELEC= 7-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 4.87779044592e-06 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179755535 -207.0511795525 +E_Harris -15.2179991669 -207.0515008297 +E_Fermi -0.2951845344 -4.0161916293 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 4 ELEC= 8-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 5.88489536041e-06 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179755536 -207.0511795533 +E_Harris -15.2179802675 -207.0512436900 +E_Fermi -0.2951854210 -4.0162036916 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 4 ELEC= 9-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 4.52854000969e-07 +------------------------------------------------------ + Energy Rydberg eV +------------------------------------------------------ +E_KohnSham -15.2179755536 -207.0511795533 +E_Harris -15.2179745978 -207.0511665498 +E_Fermi -0.2951853571 -4.0162028222 +------------------------------------------------------ + + LCAO ALGORITHM --------------- ION= 4 ELEC= 10-------------------------------- + +K-S equation was solved by genelpa2 + +eigenvalues were copied to ekb + + Density error is 1.19233066338e-08 +---------------------------------------------------------- + Energy Rydberg eV +---------------------------------------------------------- +E_KohnSham -15.2179755536 -207.0511795532 +E_KS(sigma->0) -15.2104381464 -206.9486278675 +E_Harris -15.2179755357 -207.0511793099 +E_band -3.9918990724 -54.3125732252 +E_one_elec -15.1034264128 -205.4926585376 +E_Hartree 8.2760036273 112.6008059995 +E_xc -4.1745441808 -56.7975874122 +E_Ewald -4.2009337729 -57.1566362317 +E_entropy(-TS) -0.0150748143 -0.2051033713 +E_descf 0.0000000000 0.0000000000 +E_exx 0.0000000000 0.0000000000 +E_Fermi -0.2951853570 -4.0162028213 +---------------------------------------------------------- + + charge density convergence is achieved + final etot is -207.05117955 eV + EFERMI = -4.0162028213 eV + + STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1 + 1/1 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (10003 pws) + 1 -11.3912 2.00000 + 2 -7.64269 2.00000 + 3 -4.08882 1.54961 + 4 -4.04373 1.22520 + 5 -4.04373 1.22520 + 6 -1.11805 0.00000 + 7 -1.11805 0.00000 + 8 3.17367 0.00000 + 9 4.06245 0.00000 + 10 5.18458 0.00000 + 11 6.94536 0.00000 + 12 6.94536 0.00000 + 13 8.35317 0.00000 + 14 8.58357 0.00000 + 15 8.58751 0.00000 + 16 8.73590 0.00000 + + correction force for each atom along direction 1 is 7.39798e-05 + correction force for each atom along direction 2 is 5.71714e-16 + correction force for each atom along direction 3 is -3.36054e-14 + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + Si1 -0.00019834712 0 0 + Si2 +0.00019834712 0 0 + + Relaxation is converged! + + + -------------------------------------------- + !FINAL_ETOT_IS -207.0511795531780 eV + -------------------------------------------- + + +TIME STATISTICS +------------------------------------------------------------------------------ + CLASS_NAME NAME TIME(Sec) CALLS AVG(Sec) PER(%) +------------------------------------------------------------------------------ + total 8.66 15 0.58 100.00 +Driver driver_line 8.65 1 8.65 99.90 +Ions opt_ions 8.45 1 8.45 97.62 +ESolver_KS_LCAO Run 7.11 4 1.78 82.19 +ESolver_KS_LCAO beforescf 0.96 4 0.24 11.04 +ESolver_KS_LCAO beforesolver 0.15 4 0.04 1.78 +ESolver_KS_LCAO set_matrix_grid 0.15 4 0.04 1.77 +Grid_Technique init 0.15 4 0.04 1.75 +PW_Basis recip2real 0.14 55 0.00 1.67 +Potential update_from_charge 0.76 43 0.02 8.83 +Potential cal_v_eff 0.75 43 0.02 8.68 +H_Hartree_pw v_hartree 0.37 43 0.01 4.29 +PW_Basis real2recip 0.35 129 0.00 4.06 +PW_Basis gatherp_scatters 0.11 129 0.00 1.32 +PotXC cal_v_eff 0.36 43 0.01 4.12 +XC_Functional v_xc 0.35 43 0.01 4.03 +HSolverLCAO solve 3.80 39 0.10 43.91 +HamiltLCAO updateHk 1.72 39 0.04 19.89 +OperatorLCAO init 1.69 117 0.01 19.54 +Veff contributeHk 1.66 39 0.04 19.21 +Gint_interface cal_gint 4.77 82 0.06 55.10 +Gint_interface cal_gint_vlocal 1.66 39 0.04 19.19 +Gint_Tools cal_psir_ylm 1.40 217776 0.00 16.14 +ElecStateLCAO psiToRho 1.98 39 0.05 22.86 +Gint_interface cal_gint_rho 1.93 39 0.05 22.29 +Charge mix_rho 0.60 35 0.02 6.97 +Charge Pulay_mixing 0.59 35 0.02 6.80 +Force_Stress_LCAO getForceStress 1.33 4 0.33 15.42 +Force_LCAO_gamma ftable_gamma 1.25 4 0.31 14.48 +Force_LCAO_gamma cal_fvl_dphi 1.18 4 0.29 13.62 +Gint_interface cal_gint_force 1.18 4 0.29 13.62 +Gint_Tools cal_dpsir_ylm 0.94 11168 0.00 10.87 +------------------------------------------------------------------------------ + + NAME---------------|MEMORY(MB)-------- + total 99.43 + ChgMix::Rrho 22.78 + ChgMix::dRrho 19.93 + ChgMix::drho 19.93 + FFT::grid 11.39 + Chg::rho 2.848 + Chg::rho_save 2.848 + Chg::rho_core 2.848 + Pot::veff_fix 2.848 + Pot::veff 2.848 + ChgMix::rho_save2 2.848 + SF::strucFac 2.460 + Chg::rhog 1.230 + Chg::rhog_save 1.230 + Chg::rhog_core 1.230 + ------------- < 1.0 MB has been ignored ---------------- + ---------------------------------------------------------- + + Start Time : Tue Oct 10 14:36:36 2023 + Finish Time : Tue Oct 10 14:36:45 2023 + Total Time : 0 h 0 mins 9 secs diff --git a/tests/abacus.relax/STRU.Si b/tests/abacus.relax/STRU.Si new file mode 100644 index 000000000..f2daf9b54 --- /dev/null +++ b/tests/abacus.relax/STRU.Si @@ -0,0 +1,24 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +Si 1.000 Si.pz-vbc.UPF #Element, Mass, Pseudopotential + +NUMERICAL_ORBITAL +./Si_lda_8.0au_50Ry_2s2p1d + +LATTICE_CONSTANT +15 #Lattice constant + +LATTICE_VECTORS +1.0 0.0 0.0 #Lattice vector 1 +0.0 1.0 0.0 #Lattice vector 2 +0.0 0.0 1.0 #Lattice vector 3 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +Si #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 0.00 0 0 0 #x,y,z, move_x, move_y, move_z +0.28 0.00 0.00 1 0 0 diff --git a/tests/test_abacus_relax.py b/tests/test_abacus_relax.py index ed9b77dd0..8e8cd2256 100644 --- a/tests/test_abacus_relax.py +++ b/tests/test_abacus_relax.py @@ -106,5 +106,33 @@ def tearDown(self): os.remove("abacus.relax/OUT.abacus/running_cell-relax.log") +class TestABACUSRelaxLabeledOutputNoStress(unittest.TestCase): + def setUp(self): + shutil.copy( + "abacus.relax/OUT.abacus/running_cell-relax.log.nostress", + "abacus.relax/OUT.abacus/running_cell-relax.log", + ) + shutil.move( + "abacus.relax/STRU", + "abacus.relax/STRU.bak", + ) + shutil.copy( + "abacus.relax/STRU.Si", + "abacus.relax/STRU", + ) + + def test_result(self): + system = dpdata.LabeledSystem("abacus.relax", fmt="abacus/relax") + self.assertRaises(KeyError, lambda: system.data["virials"]) + + def tearDown(self): + if os.path.isfile("abacus.relax/OUT.abacus/running_cell-relax.log"): + os.remove("abacus.relax/OUT.abacus/running_cell-relax.log") + shutil.move( + "abacus.relax/STRU.bak", + "abacus.relax/STRU", + ) + + if __name__ == "__main__": unittest.main()