From d1bdba06320a14b36169ab104b1f18df79650dbf Mon Sep 17 00:00:00 2001 From: ceresoli Date: Wed, 28 Jun 2006 12:53:46 +0000 Subject: [PATCH] Test NMR calculations: Si (fcc), Si 8-atoms cubic, SiC (fcc). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3215 c92efa57-630b-4861-b058-cf58834340f0 --- NMR_new/test_nmr/C_LDA-140897.cpi.UPF | 1071 +++++++++++++++++ NMR_new/test_nmr/Si_LDA-071097.cpi | 1499 ++++++++++++++++++++++++ NMR_new/test_nmr/Si_LDA-071097.cpi.UPF | 1143 ++++++++++++++++++ NMR_new/test_nmr/si.nmr.in | 6 + NMR_new/test_nmr/si.nmr.out-ref | 101 ++ NMR_new/test_nmr/si.scf.in | 31 + NMR_new/test_nmr/si.scf.out-ref | 276 +++++ NMR_new/test_nmr/si8.nmr.in | 6 + NMR_new/test_nmr/si8.nmr.out-ref | 96 ++ NMR_new/test_nmr/si8.scf.in | 39 + NMR_new/test_nmr/si8.scf.out-ref | 262 +++++ NMR_new/test_nmr/sic.nmr.in | 6 + NMR_new/test_nmr/sic.nmr.out-ref | 131 +++ NMR_new/test_nmr/sic.scf.in | 33 + NMR_new/test_nmr/sic.scf.out-ref | 306 +++++ 15 files changed, 5006 insertions(+) create mode 100644 NMR_new/test_nmr/C_LDA-140897.cpi.UPF create mode 100644 NMR_new/test_nmr/Si_LDA-071097.cpi create mode 100644 NMR_new/test_nmr/Si_LDA-071097.cpi.UPF create mode 100644 NMR_new/test_nmr/si.nmr.in create mode 100644 NMR_new/test_nmr/si.nmr.out-ref create mode 100644 NMR_new/test_nmr/si.scf.in create mode 100644 NMR_new/test_nmr/si.scf.out-ref create mode 100644 NMR_new/test_nmr/si8.nmr.in create mode 100644 NMR_new/test_nmr/si8.nmr.out-ref create mode 100644 NMR_new/test_nmr/si8.scf.in create mode 100644 NMR_new/test_nmr/si8.scf.out-ref create mode 100644 NMR_new/test_nmr/sic.nmr.in create mode 100644 NMR_new/test_nmr/sic.nmr.out-ref create mode 100644 NMR_new/test_nmr/sic.scf.in create mode 100644 NMR_new/test_nmr/sic.scf.out-ref diff --git a/NMR_new/test_nmr/C_LDA-140897.cpi.UPF b/NMR_new/test_nmr/C_LDA-140897.cpi.UPF new file mode 100644 index 000000000..bd8ef15cb --- /dev/null +++ b/NMR_new/test_nmr/C_LDA-140897.cpi.UPF @@ -0,0 +1,1071 @@ + +Generated using Fritz-Haber code +Author: unknown Generation date: as well +Info: automatically converted from FHI format + 1 The Pseudo was generated with a Scalar-Relativistic Calculation +nl pn l occ Rcut Rcut US E pseu +2s 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 +2p 0 1 2.00 0.00000000000 0.00000000000 0.00000000000 +3d 0 2 0.00 0.00000000000 0.00000000000 0.00000000000 + + + + + 0 Version Number + C Element + NC Norm - Conserving pseudopotential + F Nonlinear Core Correction +SLA PZ NOGX NOGC PBE Exchange-Correlation functional + 4.00000000000 Z valence + 0.00000000000 Total energy + 0.0000000 0.0000000 Suggested cutoff for wfc and rho + 1 Max angular momentum component + 461 Number of points in mesh + 3 2 Number of Wavefunctions, Number of Projectors + Wavefunctions nl l occ + 2s 0 2.00 + 2p 1 2.00 + 3d 2 0.00 + + + + + + 1.04166666667E-03 1.06739583333E-03 1.09376051042E-03 1.12077639502E-03 + 1.14845957198E-03 1.17682652341E-03 1.20589413854E-03 1.23567972376E-03 + 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1.80804317081E-11 8.96161289154E-12 4.36606942667E-12 + 2.08996663726E-12 9.82521535617E-13 4.53422263894E-13 2.05315035972E-13 + 9.11779634095E-14 3.96916465349E-14 1.69290266054E-14 7.07076779238E-15 + 2.89051559773E-15 1.15591224405E-15 4.51934932197E-16 1.72656538937E-16 + 6.44161098392E-17 2.34558992624E-17 8.33088093020E-18 2.88429220820E-18 + 9.72788090366E-19 3.19405046248E-19 1.02027254071E-19 3.16840089470E-20 + 9.55881216295E-21 2.79955922268E-21 7.95365679224E-22 2.19026842611E-22 + 5.84080082946E-23 1.50692365133E-23 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + diff --git a/NMR_new/test_nmr/si.nmr.in b/NMR_new/test_nmr/si.nmr.in new file mode 100644 index 000000000..c8cdcd8bb --- /dev/null +++ b/NMR_new/test_nmr/si.nmr.in @@ -0,0 +1,6 @@ +&inputmagn + job = 'nmr' + prefix = 'si' + tmp_dir = './scratch/' + iverbosity = 1 +/ diff --git a/NMR_new/test_nmr/si.nmr.out-ref b/NMR_new/test_nmr/si.nmr.out-ref new file mode 100644 index 000000000..29e7b896d --- /dev/null +++ b/NMR_new/test_nmr/si.nmr.out-ref @@ -0,0 +1,101 @@ + + Program MAGN v.3.1.1 starts ... + Today is 28Jun2006 at 13:59: 4 + + nbndx = 4 nbnd = 4 natomwfc = 18 npwx = 347 + nelec = 8.00 nkb = 8 ngl = 65 + MAGN : 0.28s CPU time + + Computing the magnetic susceptibility + k-point # 1 of 16 + k-point # 2 of 16 + k-point # 3 of 16 + k-point # 4 of 16 + k-point # 5 of 16 + k-point # 6 of 16 + k-point # 7 of 16 + k-point # 8 of 16 + k-point # 9 of 16 + k-point # 10 of 16 + k-point # 11 of 16 + k-point # 12 of 16 + k-point # 13 of 16 + k-point # 14 of 16 + k-point # 15 of 16 + k-point # 16 of 16 + End of magnetic susceptibility calculation + + f-sum rule: + -10.412794 -1.177783 4.590081 + -1.174387 -5.331013 -1.026182 + 4.590900 -1.028523 -10.241942 + + f-sum rule (symmetrized): + -8.661916 0.000000 0.000000 + 0.000000 -8.661916 0.000000 + 0.000000 0.000000 -8.661916 + + chi_bare pGv (HH) in paratec units: + -26.982611 5.554078 -10.091013 + 5.097941 -137.096138 1.416476 + -10.065802 1.793253 -20.413983 + + -61.497577 0.000000 0.000000 + 0.000000 -61.497577 0.000000 + 0.000000 0.000000 -61.497577 + + chi_bare vGv (VV) in paratec units: + -23.221795 5.887150 -7.876335 + 5.886856 -126.353408 2.441587 + -7.876335 2.441665 -17.021724 + + -55.532309 0.000000 0.000000 + 0.000000 -55.532309 0.000000 + 0.000000 0.000000 -55.532309 + + chi_bare pGv (HH) in 10^{-6} cm^3/mol: + -292.241936 0.000000 0.000000 + 0.000000 -292.241936 0.000000 + 0.000000 0.000000 -292.241936 + + chi_bare vGv (VV) in 10^{-6} cm^3/mol: + -263.894454 0.000000 0.000000 + 0.000000 -263.894454 0.000000 + 0.000000 0.000000 -263.894454 + + NMR chemical shifts in ppm: + + Atom 1 Si pos: ( 0.000000 0.000000 0.000000) sigma: -15.469132 + -15.469132 0.000000 0.000000 + 0.000000 -15.469132 0.000000 + 0.000000 0.000000 -15.469132 + + Atom 2 Si pos: ( 0.250000 0.250000 0.250000) sigma: -15.469132 + -15.469132 0.000000 0.000000 + 0.000000 -15.469132 0.000000 + 0.000000 0.000000 -15.469132 + + + INITIALIZATION: + nmr_setup : 0.02s CPU + + greenf : 33.20s CPU ( 336 calls, 0.099 s avg) + cgsolve : 33.09s CPU ( 336 calls, 0.098 s avg) + ch_psi : 32.59s CPU ( 12773 calls, 0.003 s avg) + h_psiq : 31.39s CPU ( 12773 calls, 0.002 s avg) + + u_kq : 5.53s CPU ( 112 calls, 0.049 s avg) + h_psi : 4.66s CPU ( 1601 calls, 0.003 s avg) + + apply_p : 0.00s CPU ( 672 calls, 0.000 s avg) + apply_vel : 0.28s CPU ( 336 calls, 0.001 s avg) + + j_para : 4.27s CPU ( 192 calls, 0.022 s avg) + biot_savart : 0.01s CPU ( 3 calls, 0.004 s avg) + + General routines + ccalbec : 0.99s CPU ( 28235 calls, 0.000 s avg) + cft3 : 0.00s CPU ( 3 calls, 0.001 s avg) + cft3s : 35.78s CPU ( 87880 calls, 0.000 s avg) + davcio : 0.01s CPU ( 128 calls, 0.000 s avg) + diff --git a/NMR_new/test_nmr/si.scf.in b/NMR_new/test_nmr/si.scf.in new file mode 100644 index 000000000..bcd8ad924 --- /dev/null +++ b/NMR_new/test_nmr/si.scf.in @@ -0,0 +1,31 @@ + &control + calculation = 'scf' + restart_mode = 'from_scratch' + prefix = 'si' + tstress = .true. + tprnfor = .true. + pseudo_dir = './' + outdir = './scratch/' + / + &system + ibrav = 2 + celldm(1) = 10.20 + nat = 2 + ntyp = 1 + ecutwfc = 18.0 + / + &electrons + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1.0d-8 + / +ATOMIC_SPECIES +Si 28.086 Si_LDA-071097.cpi.UPF + +ATOMIC_POSITIONS +Si 0.00 0.00 0.00 +Si 0.25 0.25 0.25 + +K_POINTS automatic +6 6 6 0 0 0 diff --git a/NMR_new/test_nmr/si.scf.out-ref b/NMR_new/test_nmr/si.scf.out-ref new file mode 100644 index 000000000..ef12c7ffc --- /dev/null +++ b/NMR_new/test_nmr/si.scf.out-ref @@ -0,0 +1,276 @@ + + Program PWSCF v.3.1.1 starts ... + Today is 28Jun2006 at 13:58:39 + + Ultrasoft (Vanderbilt) Pseudopotentials + + Current dimensions of program pwscf are: + + ntypx = 10 npk = 40000 lmax = 3 + nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8 + + + bravais-lattice index = 2 + lattice parameter (a_0) = 10.2000 a.u. + unit-cell volume = 265.3020 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + kinetic-energy cutoff = 18.0000 Ry + charge density cutoff = 72.0000 Ry + convergence threshold = 1.0E-08 + beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation = SLA PZ NOGX NOGC (1100) + celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of a_0) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/a_0) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PSEUDO 1 is Si zval = 4.0 lmax= 1 lloc= 0 + (in numerical form: 495 grid points, xmin = 0.00, dx = 0.0000) + + atomic species valence mass pseudopotential + Si 4.00 28.08600 Si( 1.00) + + 48 Sym.Ops. (with inversion) + + + Cartesian axes + + site n. atom positions (a_0 units) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + number of k points= 16 + cart. coord. in units 2pi/a_0 + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 + k( 2) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0740741 + k( 3) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741 + k( 4) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0370370 + k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 + k( 6) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.2222222 + k( 7) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.2222222 + k( 8) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.2222222 + k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111 + k( 10) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0555556 + k( 11) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.2222222 + k( 12) = ( 0.6666667 0.0000000 0.6666667), wk = 0.1111111 + k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0277778 + k( 14) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.2222222 + k( 15) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.2222222 + k( 16) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.1111111 + + G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20) + + nbndx = 16 nbnd = 4 natomwfc = 18 npwx = 347 + nelec = 8.00 nkb = 8 ngl = 65 + + Initial potential from superposition of free atoms + + starting charge 7.99872, renormalised to 8.00000 + Starting wfc are atomic + + total cpu time spent up to now is 0.39 secs + + Self-consistent Calculation + + iteration # 1 ecut= 18.00 ryd beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 7.77E-03, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.80 secs + + total energy = -15.87088096 ryd + estimated scf accuracy < 0.06222342 ryd + + iteration # 2 ecut= 18.00 ryd beta=0.70 + Davidson diagonalization with overlap + ethr = 7.78E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 0.98 secs + + total energy = -15.87378369 ryd + estimated scf accuracy < 0.00231167 ryd + + iteration # 3 ecut= 18.00 ryd beta=0.70 + Davidson diagonalization with overlap + ethr = 2.89E-05, avg # of iterations = 2.2 + + total cpu time spent up to now is 1.21 secs + + total energy = -15.87421390 ryd + estimated scf accuracy < 0.00006715 ryd + + iteration # 4 ecut= 18.00 ryd beta=0.70 + Davidson diagonalization with overlap + ethr = 8.39E-07, avg # of iterations = 2.0 + + total cpu time spent up to now is 1.45 secs + + total energy = -15.87422963 ryd + estimated scf accuracy < 0.00000551 ryd + + iteration # 5 ecut= 18.00 ryd beta=0.70 + Davidson diagonalization with overlap + ethr = 6.88E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 1.68 secs + + total energy = -15.87423053 ryd + estimated scf accuracy < 0.00000007 ryd + + iteration # 6 ecut= 18.00 ryd beta=0.70 + Davidson diagonalization with overlap + ethr = 8.75E-10, avg # of iterations = 2.4 + + total cpu time spent up to now is 1.94 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev): + + -5.8627 6.2116 6.2116 6.2116 + + k =-0.1667 0.1667-0.1667 ( 338 PWs) bands (ev): + + -5.4959 3.8079 5.7552 5.7552 + + k =-0.3333 0.3333-0.3333 ( 344 PWs) bands (ev): + + -4.4615 0.8153 5.2021 5.2021 + + k = 0.5000-0.5000 0.5000 ( 344 PWs) bands (ev): + + -3.4782 -0.8539 5.0030 5.0030 + + k = 0.0000 0.3333 0.0000 ( 335 PWs) bands (ev): + + -5.3713 4.1772 4.9985 4.9985 + + k =-0.1667 0.5000-0.1667 ( 335 PWs) bands (ev): + + -4.5418 1.7442 4.1866 4.4399 + + k = 0.6667-0.3333 0.6667 ( 347 PWs) bands (ev): + + -3.3214 -0.4680 3.3891 4.4123 + + k = 0.5000-0.1667 0.5000 ( 347 PWs) bands (ev): + + -3.7173 0.1453 3.1089 4.9009 + + k = 0.3333 0.0000 0.3333 ( 341 PWs) bands (ev): + + -4.8976 2.4737 3.7445 5.6439 + + k = 0.0000 0.6667 0.0000 ( 335 PWs) bands (ev): + + -3.9273 1.1871 3.7577 3.7577 + + k = 0.8333-0.1667 0.8333 ( 346 PWs) bands (ev): + + -2.7425 -0.3848 2.4996 3.6204 + + k = 0.6667 0.0000 0.6667 ( 347 PWs) bands (ev): + + -2.5348 -0.5994 1.6942 4.0711 + + k = 0.0000-1.0000 0.0000 ( 342 PWs) bands (ev): + + -1.6536 -1.6536 3.3178 3.3178 + + k = 0.6667-0.3333 1.0000 ( 343 PWs) bands (ev): + + -3.5334 0.5433 2.5640 3.8719 + + k = 0.5000-0.1667 0.8333 ( 346 PWs) bands (ev): + + -2.5236 -0.6806 2.1172 3.3911 + + k =-0.3333-1.0000 0.0000 ( 344 PWs) bands (ev): + + -1.5255 -1.5255 2.4848 2.4848 + +! total energy = -15.87423055 ryd + estimated scf accuracy < 1.3E-09 ryd + + band energy sum = 0.64667975 ryd + one-electron contribution = 4.75647002 ryd + hartree contribution = 1.08513367 ryd + xc contribution = -4.81607557 ryd + ewald contribution = -16.89975867 ryd + + convergence has been achieved + + Forces acting on atoms (Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + + Total force = 0.000000 Total SCF correction = 0.000000 + + + entering subroutine stress ... + + total stress (ryd/bohr**3) (kbar) P= -12.08 + -0.00008213 0.00000000 0.00000000 -12.08 0.00 0.00 + 0.00000000 -0.00008213 0.00000000 0.00 -12.08 0.00 + 0.00000000 0.00000000 -0.00008213 0.00 0.00 -12.08 + + + Writing output data file si.save + + PWSCF : 2.08s CPU time + + init_run : 0.38s CPU + electrons : 1.56s CPU + forces : 0.02s CPU + stress : 0.07s CPU + + electrons : 1.56s CPU + c_bands : 1.24s CPU ( 7 calls, 0.178 s avg) + sum_band : 0.26s CPU ( 7 calls, 0.038 s avg) + v_of_rho : 0.02s CPU ( 7 calls, 0.002 s avg) + mix_rho : 0.00s CPU ( 7 calls, 0.000 s avg) + + c_bands : 1.24s CPU ( 7 calls, 0.178 s avg) + init_us_2 : 0.06s CPU ( 272 calls, 0.000 s avg) + cegterg : 1.20s CPU ( 112 calls, 0.011 s avg) + + sum_band : 0.26s CPU ( 7 calls, 0.038 s avg) + + wfcrot : 0.29s CPU ( 16 calls, 0.018 s avg) + cegterg : 1.20s CPU ( 112 calls, 0.011 s avg) + h_psi : 1.36s CPU ( 330 calls, 0.004 s avg) + g_psi : 0.01s CPU ( 202 calls, 0.000 s avg) + cdiaghg : 0.03s CPU ( 298 calls, 0.000 s avg) + update : 0.00s CPU ( 202 calls, 0.000 s avg) + last : 0.00s CPU ( 112 calls, 0.000 s avg) + + h_psi : 1.36s CPU ( 330 calls, 0.004 s avg) + init : 0.00s CPU ( 330 calls, 0.000 s avg) + firstfft : 0.65s CPU ( 1457 calls, 0.000 s avg) + secondfft : 0.58s CPU ( 1457 calls, 0.000 s avg) + add_vuspsi : 0.04s CPU ( 330 calls, 0.000 s avg) + + General routines + ccalbec : 0.03s CPU ( 362 calls, 0.000 s avg) + cft3 : 0.03s CPU ( 34 calls, 0.001 s avg) + cft3s : 1.38s CPU ( 3362 calls, 0.000 s avg) + davcio : 0.02s CPU ( 384 calls, 0.000 s avg) + diff --git a/NMR_new/test_nmr/si8.nmr.in b/NMR_new/test_nmr/si8.nmr.in new file mode 100644 index 000000000..2fee34233 --- /dev/null +++ b/NMR_new/test_nmr/si8.nmr.in @@ -0,0 +1,6 @@ +&inputmagn + job = 'nmr' + prefix = 'si8' + tmp_dir = './scratch/' + !iverbosity = 1 +/ diff --git a/NMR_new/test_nmr/si8.nmr.out-ref b/NMR_new/test_nmr/si8.nmr.out-ref new file mode 100644 index 000000000..4b3777ea7 --- /dev/null +++ b/NMR_new/test_nmr/si8.nmr.out-ref @@ -0,0 +1,96 @@ + + Program MAGN v.3.1.1 starts ... + Today is 28Jun2006 at 14: 7: 2 + + nbndx = 16 nbnd = 16 natomwfc = 72 npwx = 1406 + nelec = 32.00 nkb = 32 ngl = 160 + MAGN : 0.24s CPU time + + Computing the magnetic susceptibility + k-point # 1 of 4 + k-point # 2 of 4 + k-point # 3 of 4 + k-point # 4 of 4 + End of magnetic susceptibility calculation + + f-sum rule (symmetrized): + -42.659294 0.000000 0.000000 + 0.000000 -42.659294 0.000000 + 0.000000 0.000000 -42.659294 + + chi_bare pGv (HH) in 10^{-6} cm^3/mol: + -2722.332487 0.000000 0.000000 + 0.000000 -2722.332487 0.000000 + 0.000000 0.000000 -2722.332487 + + chi_bare vGv (VV) in 10^{-6} cm^3/mol: + -2526.671218 0.000000 0.000000 + 0.000000 -2526.671218 0.000000 + 0.000000 0.000000 -2526.671218 + + NMR chemical shifts in ppm: + + Atom 1 Si pos: ( 0.000000 0.000000 0.000000) sigma: -15.968744 + -15.968744 0.000000 0.000000 + 0.000000 -15.968744 0.000000 + 0.000000 0.000000 -15.968744 + + Atom 2 Si pos: ( 0.500000 0.500000 0.000000) sigma: -15.983300 + -15.989716 0.000000 0.000000 + 0.000000 -15.989716 0.000000 + 0.000000 0.000000 -15.970469 + + Atom 3 Si pos: ( 0.500000 0.000000 0.500000) sigma: -15.983300 + -15.989716 0.000000 0.000000 + 0.000000 -15.970469 0.000000 + 0.000000 0.000000 -15.989716 + + Atom 4 Si pos: ( 0.000000 0.500000 0.500000) sigma: -15.983300 + -15.970469 0.000000 0.000000 + 0.000000 -15.989716 0.000000 + 0.000000 0.000000 -15.989716 + + Atom 5 Si pos: ( 0.250000 0.250000 0.250000) sigma: -15.980295 + -15.980295 0.006749 0.006749 + 0.006749 -15.980295 0.006749 + 0.006749 0.006749 -15.980295 + + Atom 6 Si pos: ( 0.750000 0.750000 0.250000) sigma: -15.980295 + -15.980295 0.006749 -0.006749 + 0.006749 -15.980295 -0.006749 + -0.006749 -0.006749 -15.980295 + + Atom 7 Si pos: ( 0.750000 0.250000 0.750000) sigma: -15.980295 + -15.980295 -0.006749 0.006749 + -0.006749 -15.980295 -0.006749 + 0.006749 -0.006749 -15.980295 + + Atom 8 Si pos: ( 0.250000 0.750000 0.750000) sigma: -15.980295 + -15.980295 -0.006749 -0.006749 + -0.006749 -15.980295 0.006749 + -0.006749 0.006749 -15.980295 + + + INITIALIZATION: + nmr_setup : 0.02s CPU + + greenf : 167.62s CPU ( 84 calls, 1.995 s avg) + cgsolve : 166.73s CPU ( 84 calls, 1.985 s avg) + ch_psi : 162.24s CPU ( 3631 calls, 0.045 s avg) + h_psiq : 140.10s CPU ( 3631 calls, 0.039 s avg) + + u_kq : 29.83s CPU ( 28 calls, 1.065 s avg) + h_psi : 20.47s CPU ( 403 calls, 0.051 s avg) + + apply_p : 0.09s CPU ( 168 calls, 0.001 s avg) + apply_vel : 2.18s CPU ( 84 calls, 0.026 s avg) + + j_para : 19.04s CPU ( 48 calls, 0.397 s avg) + biot_savart : 0.06s CPU ( 3 calls, 0.019 s avg) + + General routines + ccalbec : 22.96s CPU ( 7937 calls, 0.003 s avg) + cft3 : 0.01s CPU ( 3 calls, 0.004 s avg) + cft3s : 134.57s CPU ( 86936 calls, 0.002 s avg) + davcio : 0.01s CPU ( 32 calls, 0.000 s avg) + diff --git a/NMR_new/test_nmr/si8.scf.in b/NMR_new/test_nmr/si8.scf.in new file mode 100644 index 000000000..a356b99f6 --- /dev/null +++ b/NMR_new/test_nmr/si8.scf.in @@ -0,0 +1,39 @@ + &control + calculation = 'scf' + restart_mode = 'from_scratch' + prefix = 'si8' + tstress = .true. + tprnfor = .true. + pseudo_dir = './' + outdir = './scratch/' + / + &system + ibrav = 1 + celldm(1) = 10.20 + nat = 8 + ntyp = 1 + ecutwfc = 18.0 + !nosym = .true. + / + &electrons + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1.0d-12 + / +ATOMIC_SPECIES +Si 28.086 Si_LDA-071097.cpi.UPF + +ATOMIC_POSITIONS crystal +Si 0.00 0.00 0.00 +Si 0.50 0.50 0.00 +Si 0.50 0.00 0.50 +Si 0.00 0.50 0.50 +Si 0.25 0.25 0.25 +Si 0.75 0.75 0.25 +Si 0.75 0.25 0.75 +Si 0.25 0.75 0.75 + +K_POINTS automatic +2 2 2 0 0 0 + diff --git a/NMR_new/test_nmr/si8.scf.out-ref b/NMR_new/test_nmr/si8.scf.out-ref new file mode 100644 index 000000000..891a6963c --- /dev/null +++ b/NMR_new/test_nmr/si8.scf.out-ref @@ -0,0 +1,262 @@ + + Program PWSCF v.3.1.1 starts ... + Today is 28Jun2006 at 14: 6:19 + + Ultrasoft (Vanderbilt) Pseudopotentials + + Current dimensions of program pwscf are: + + ntypx = 10 npk = 40000 lmax = 3 + nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8 + Found additional translation: -0.5000 -0.5000 0.0000 + Found additional translation: -0.5000 0.0000 -0.5000 + Found additional translation: 0.0000 -0.5000 -0.5000 + + + bravais-lattice index = 1 + lattice parameter (a_0) = 10.2000 a.u. + unit-cell volume = 1061.2080 (a.u.)^3 + number of atoms/cell = 8 + number of atomic types = 1 + kinetic-energy cutoff = 18.0000 Ry + charge density cutoff = 72.0000 Ry + convergence threshold = 1.0E-12 + beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation = SLA PZ NOGX NOGC (1100) + celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of a_0) + a(1) = ( 1.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 1.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 1.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/a_0) + b(1) = ( 1.000000 0.000000 0.000000 ) + b(2) = ( 0.000000 1.000000 0.000000 ) + b(3) = ( 0.000000 0.000000 1.000000 ) + + + PSEUDO 1 is Si zval = 4.0 lmax= 1 lloc= 0 + (in numerical form: 495 grid points, xmin = 0.00, dx = 0.0000) + + atomic species valence mass pseudopotential + Si 4.00 28.08600 Si( 1.00) + + 24 Sym.Ops. (no inversion) + + + Cartesian axes + + site n. atom positions (a_0 units) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Si tau( 2) = ( 0.5000000 0.5000000 0.0000000 ) + 3 Si tau( 3) = ( 0.5000000 0.0000000 0.5000000 ) + 4 Si tau( 4) = ( 0.0000000 0.5000000 0.5000000 ) + 5 Si tau( 5) = ( 0.2500000 0.2500000 0.2500000 ) + 6 Si tau( 6) = ( 0.7500000 0.7500000 0.2500000 ) + 7 Si tau( 7) = ( 0.7500000 0.2500000 0.7500000 ) + 8 Si tau( 8) = ( 0.2500000 0.7500000 0.7500000 ) + + 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) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.7500000 + k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.7500000 + k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000 + + G cutoff = 189.7462 ( 11019 G-vectors) FFT grid: ( 30, 30, 30) + + nbndx = 64 nbnd = 16 natomwfc = 72 npwx = 1406 + nelec = 32.00 nkb = 32 ngl = 160 + + Initial potential from superposition of free atoms + + starting charge 31.99489, renormalised to 32.00000 + Starting wfc are atomic + + total cpu time spent up to now is 1.84 secs + + Self-consistent Calculation + + iteration # 1 ecut= 18.00 ryd beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 8.58E-03, avg # of iterations = 1.0 + + total cpu time spent up to now is 3.80 secs + + total energy = -63.42440880 ryd + estimated scf accuracy < 0.27472982 ryd + + iteration # 2 ecut= 18.00 ryd beta=0.70 + Davidson diagonalization with overlap + ethr = 8.59E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 4.62 secs + + total energy = -63.43690122 ryd + estimated scf accuracy < 0.01018387 ryd + + iteration # 3 ecut= 18.00 ryd beta=0.70 + Davidson diagonalization with overlap + ethr = 3.18E-05, avg # of iterations = 2.0 + + total cpu time spent up to now is 5.64 secs + + total energy = -63.43845553 ryd + estimated scf accuracy < 0.00026524 ryd + + iteration # 4 ecut= 18.00 ryd beta=0.70 + Davidson diagonalization with overlap + ethr = 8.29E-07, avg # of iterations = 2.0 + + total cpu time spent up to now is 6.78 secs + + total energy = -63.43850828 ryd + estimated scf accuracy < 0.00001664 ryd + + iteration # 5 ecut= 18.00 ryd beta=0.70 + Davidson diagonalization with overlap + ethr = 5.20E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 7.89 secs + + total energy = -63.43851070 ryd + estimated scf accuracy < 0.00000031 ryd + + iteration # 6 ecut= 18.00 ryd beta=0.70 + Davidson diagonalization with overlap + ethr = 9.63E-10, avg # of iterations = 2.0 + + total cpu time spent up to now is 9.08 secs + + total energy = -63.43851076 ryd + estimated scf accuracy < 3.6E-09 ryd + + iteration # 7 ecut= 18.00 ryd beta=0.70 + Davidson diagonalization with overlap + ethr = 1.12E-11, avg # of iterations = 2.2 + + total cpu time spent up to now is 10.26 secs + + total energy = -63.43851076 ryd + estimated scf accuracy < 8.9E-12 ryd + + iteration # 8 ecut= 18.00 ryd beta=0.70 + Davidson diagonalization with overlap + ethr = 2.77E-14, avg # of iterations = 3.0 + + total cpu time spent up to now is 11.70 secs + + total energy = -63.43851076 ryd + estimated scf accuracy < 2.6E-11 ryd + + iteration # 9 ecut= 18.00 ryd beta=0.70 + Davidson diagonalization with overlap + ethr = 2.77E-14, avg # of iterations = 2.0 + + total cpu time spent up to now is 12.91 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 1357 PWs) bands (ev): + + -5.8310 -1.6165 -1.6165 -1.6165 -1.6165 -1.6165 -1.6165 3.3503 + 3.3503 3.3503 3.3503 3.3503 3.3503 6.2554 6.2554 6.2554 + + k = 0.0000 0.0000-0.5000 ( 1406 PWs) bands (ev): + + -4.7309 -4.7309 -1.4398 -1.4398 -1.4397 -1.4397 2.2917 2.2917 + 2.2917 2.2917 2.7347 2.7347 4.3265 4.3265 4.3265 4.3265 + + k = 0.0000-0.5000-0.5000 ( 1356 PWs) bands (ev): + + -3.7474 -3.7474 -3.7474 -3.7474 0.7378 0.7378 0.7378 0.7378 + 2.4008 2.4008 2.4008 2.4008 4.9075 4.9075 4.9075 4.9075 + + k =-0.5000-0.5000-0.5000 ( 1376 PWs) bands (ev): + + -3.4412 -3.4412 -3.4412 -3.4412 -0.8258 -0.8258 -0.8258 -0.8258 + 5.0424 5.0424 5.0424 5.0424 5.0424 5.0424 5.0424 5.0424 + +! total energy = -63.43851076 ryd + estimated scf accuracy < 1.3E-13 ryd + + band energy sum = 2.72601436 ryd + one-electron contribution = 19.02964935 ryd + hartree contribution = 4.43310708 ryd + xc contribution = -19.30223290 ryd + ewald contribution = -67.59903428 ryd + + convergence has been achieved + + Forces acting on atoms (Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 + + Total force = 0.000000 Total SCF correction = 0.000000 + + + entering subroutine stress ... + + total stress (ryd/bohr**3) (kbar) P= -4.16 + -0.00002827 0.00000000 0.00000000 -4.16 0.00 0.00 + 0.00000000 -0.00002827 0.00000000 0.00 -4.16 0.00 + 0.00000000 0.00000000 -0.00002827 0.00 0.00 -4.16 + + + Writing output data file si8.save + + PWSCF : 13.33s CPU time + + init_run : 1.83s CPU + electrons : 11.06s CPU + forces : 0.12s CPU + stress : 0.26s CPU + + electrons : 11.06s CPU + c_bands : 9.47s CPU ( 10 calls, 0.947 s avg) + sum_band : 1.32s CPU ( 10 calls, 0.132 s avg) + v_of_rho : 0.12s CPU ( 10 calls, 0.012 s avg) + mix_rho : 0.04s CPU ( 10 calls, 0.004 s avg) + + c_bands : 9.47s CPU ( 10 calls, 0.947 s avg) + init_us_2 : 0.15s CPU ( 92 calls, 0.002 s avg) + cegterg : 9.34s CPU ( 40 calls, 0.234 s avg) + + sum_band : 1.32s CPU ( 10 calls, 0.132 s avg) + + wfcrot : 1.68s CPU ( 4 calls, 0.419 s avg) + cegterg : 9.34s CPU ( 40 calls, 0.234 s avg) + h_psi : 8.55s CPU ( 121 calls, 0.071 s avg) + g_psi : 0.06s CPU ( 77 calls, 0.001 s avg) + cdiaghg : 0.15s CPU ( 113 calls, 0.001 s avg) + update : 0.43s CPU ( 77 calls, 0.006 s avg) + last : 0.26s CPU ( 40 calls, 0.006 s avg) + + h_psi : 8.55s CPU ( 121 calls, 0.071 s avg) + init : 0.04s CPU ( 121 calls, 0.000 s avg) + firstfft : 3.40s CPU ( 2029 calls, 0.002 s avg) + secondfft : 3.48s CPU ( 2029 calls, 0.002 s avg) + add_vuspsi : 0.59s CPU ( 121 calls, 0.005 s avg) + + General routines + ccalbec : 0.63s CPU ( 129 calls, 0.005 s avg) + cft3 : 0.12s CPU ( 46 calls, 0.003 s avg) + cft3s : 7.43s CPU ( 4698 calls, 0.002 s avg) + davcio : 0.06s CPU ( 132 calls, 0.000 s avg) + diff --git a/NMR_new/test_nmr/sic.nmr.in b/NMR_new/test_nmr/sic.nmr.in new file mode 100644 index 000000000..00bfd888d --- /dev/null +++ b/NMR_new/test_nmr/sic.nmr.in @@ -0,0 +1,6 @@ +&inputmagn + job = 'nmr' + prefix = 'sic' + tmp_dir = './scratch/' + iverbosity = 1 +/ diff --git a/NMR_new/test_nmr/sic.nmr.out-ref b/NMR_new/test_nmr/sic.nmr.out-ref new file mode 100644 index 000000000..866654db3 --- /dev/null +++ b/NMR_new/test_nmr/sic.nmr.out-ref @@ -0,0 +1,131 @@ + + Program MAGN v.3.1.1 starts ... + Today is 28Jun2006 at 14:18:21 + + nbndx = 4 nbnd = 4 natomwfc = 18 npwx = 754 + nelec = 8.00 nkb = 8 ngl = 108 + MAGN : 0.28s CPU time + + Computing the magnetic susceptibility + k-point # 1 of 8 + WARNING: 2 eigenvalues not converged + WARNING: 1 eigenvalues not converged + WARNING: 1 eigenvalues not converged + WARNING: 2 eigenvalues not converged + WARNING: 1 eigenvalues not converged + WARNING: 1 eigenvalues not converged + WARNING: 2 eigenvalues not converged + WARNING: 2 eigenvalues not converged + WARNING: 1 eigenvalues not converged + WARNING: 2 eigenvalues not converged + WARNING: 1 eigenvalues not converged + WARNING: 1 eigenvalues not converged + WARNING: 2 eigenvalues not converged + WARNING: 1 eigenvalues not converged + WARNING: 1 eigenvalues not converged + WARNING: 2 eigenvalues not converged + WARNING: 2 eigenvalues not converged + WARNING: 1 eigenvalues not converged + k-point # 2 of 8 + WARNING: 1 eigenvalues not converged + WARNING: 1 eigenvalues not converged + WARNING: 1 eigenvalues not converged + WARNING: 1 eigenvalues not converged + WARNING: 1 eigenvalues not converged + WARNING: 1 eigenvalues not converged + k-point # 3 of 8 + WARNING: 1 eigenvalues not converged + WARNING: 1 eigenvalues not converged + WARNING: 1 eigenvalues not converged + WARNING: 1 eigenvalues not converged + WARNING: 1 eigenvalues not converged + WARNING: 1 eigenvalues not converged + k-point # 4 of 8 + WARNING: 2 eigenvalues not converged + WARNING: 2 eigenvalues not converged + WARNING: 2 eigenvalues not converged + WARNING: 2 eigenvalues not converged + k-point # 5 of 8 + k-point # 6 of 8 + WARNING: 1 eigenvalues not converged + WARNING: 1 eigenvalues not converged + WARNING: 1 eigenvalues not converged + WARNING: 1 eigenvalues not converged + k-point # 7 of 8 + k-point # 8 of 8 + End of magnetic susceptibility calculation + + f-sum rule: + -11.783578 -1.352557 4.383158 + -1.343473 -7.085843 -1.519641 + 4.383158 -1.528725 -11.186944 + + f-sum rule (symmetrized): + -10.018788 0.000000 0.000000 + 0.000000 -10.018788 0.000000 + 0.000000 0.000000 -10.018788 + + chi_bare pGv (HH) in paratec units: + 5624.894357 -3602.833943 -1542.099201 + -3602.928312 685.573473 536.389269 + -1542.099159 536.483494 211.756417 + + 2174.074749 0.000000 0.000000 + 0.000000 2174.074749 0.000000 + 0.000000 0.000000 2174.074749 + + chi_bare vGv (VV) in paratec units: + 4452.311437 -2829.550325 -1213.457861 + -2829.550184 563.957852 421.945422 + -1213.457838 421.945145 200.648538 + + 1738.972609 0.000000 0.000000 + 0.000000 1738.972609 0.000000 + 0.000000 0.000000 1738.972609 + + chi_bare pGv (HH) in 10^{-6} cm^3/mol: + 10331.395857 0.000000 0.000000 + 0.000000 10331.395857 0.000000 + 0.000000 0.000000 10331.395857 + + chi_bare vGv (VV) in 10^{-6} cm^3/mol: + 8263.751933 0.000000 0.000000 + 0.000000 8263.751933 0.000000 + 0.000000 0.000000 8263.751933 + + NMR chemical shifts in ppm: + + Atom 1 Si pos: ( 0.000000 0.000000 0.000000) sigma: -409.6702 + -409.6702 0.0000 0.0000 + 0.0000 -409.6702 0.0000 + 0.0000 0.0000 -409.6702 + + Atom 2 C pos: ( 0.250000 0.250000 0.250000) sigma: -20271.3714 + -20271.3714 0.0000 0.0000 + 0.0000 -20271.3714 0.0000 + 0.0000 0.0000 -20271.3714 + + + INITIALIZATION: + nmr_setup : 0.06s CPU + + greenf : 65.25s CPU ( 168 calls, 0.388 s avg) + cgsolve : 65.10s CPU ( 168 calls, 0.388 s avg) + ch_psi : 64.01s CPU ( 9298 calls, 0.007 s avg) + h_psiq : 61.96s CPU ( 9298 calls, 0.007 s avg) + + u_kq : 11.06s CPU ( 56 calls, 0.198 s avg) + h_psi : 9.91s CPU ( 1333 calls, 0.007 s avg) + + apply_p : 0.02s CPU ( 336 calls, 0.000 s avg) + apply_vel : 0.41s CPU ( 168 calls, 0.002 s avg) + + j_para : 6.34s CPU ( 96 calls, 0.066 s avg) + biot_savart : 0.04s CPU ( 3 calls, 0.013 s avg) + + General routines + ccalbec : 1.51s CPU ( 20473 calls, 0.000 s avg) + cft3 : 0.00s CPU ( 3 calls, 0.001 s avg) + cft3s : 67.83s CPU ( 57978 calls, 0.001 s avg) + davcio : 0.00s CPU ( 64 calls, 0.000 s avg) + diff --git a/NMR_new/test_nmr/sic.scf.in b/NMR_new/test_nmr/sic.scf.in new file mode 100644 index 000000000..7d1113e4a --- /dev/null +++ b/NMR_new/test_nmr/sic.scf.in @@ -0,0 +1,33 @@ + &control + calculation = 'scf' + restart_mode = 'from_scratch' + prefix = 'sic' + tstress = .true. + tprnfor = .true. + pseudo_dir = './' + outdir = './scratch/' + / + &system + ibrav = 2 + celldm(1) = 10.20 + nat = 2 + ntyp = 2 + ecutwfc = 30.0 + !nosym = .true. + / + &electrons + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1.0d-12 + / +ATOMIC_SPECIES +Si 28.086 Si_LDA-071097.cpi.UPF +C 12.000 C_LDA-140897.cpi.UPF + +ATOMIC_POSITIONS +Si 0.00 0.00 0.00 +C 0.25 0.25 0.25 + +K_POINTS automatic +4 4 4 0 0 0 diff --git a/NMR_new/test_nmr/sic.scf.out-ref b/NMR_new/test_nmr/sic.scf.out-ref new file mode 100644 index 000000000..d9c0f1090 --- /dev/null +++ b/NMR_new/test_nmr/sic.scf.out-ref @@ -0,0 +1,306 @@ + + Program PWSCF v.3.1.1 starts ... + Today is 28Jun2006 at 14:15:17 + + Ultrasoft (Vanderbilt) Pseudopotentials + + Current dimensions of program pwscf are: + + ntypx = 10 npk = 40000 lmax = 3 + nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8 + + + bravais-lattice index = 2 + lattice parameter (a_0) = 10.2000 a.u. + unit-cell volume = 265.3020 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 2 + kinetic-energy cutoff = 30.0000 Ry + charge density cutoff = 120.0000 Ry + convergence threshold = 1.0E-12 + beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation = SLA PZ NOGX NOGC (1100) + celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of a_0) + a(1) = ( -0.500000 0.000000 0.500000 ) + a(2) = ( 0.000000 0.500000 0.500000 ) + a(3) = ( -0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/a_0) + b(1) = ( -1.000000 -1.000000 1.000000 ) + b(2) = ( 1.000000 1.000000 1.000000 ) + b(3) = ( -1.000000 1.000000 -1.000000 ) + + + PSEUDO 1 is Si zval = 4.0 lmax= 1 lloc= 0 + (in numerical form: 495 grid points, xmin = 0.00, dx = 0.0000) + + PSEUDO 2 is C zval = 4.0 lmax= 1 lloc= 0 + (in numerical form: 461 grid points, xmin = 0.00, dx = 0.0000) + + atomic species valence mass pseudopotential + Si 4.00 28.08600 Si( 1.00) + C 4.00 12.00000 C ( 1.00) + + 24 Sym.Ops. (no inversion) + + + Cartesian axes + + site n. atom positions (a_0 units) + 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + number of k points= 8 + cart. coord. in units 2pi/a_0 + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 + k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.2500000 + k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000 + k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.1875000 + k( 5) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.7500000 + k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.3750000 + k( 7) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0937500 + k( 8) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1875000 + + G cutoff = 316.2437 ( 5961 G-vectors) FFT grid: ( 27, 27, 27) + + nbndx = 16 nbnd = 4 natomwfc = 18 npwx = 754 + nelec = 8.00 nkb = 8 ngl = 108 + + Initial potential from superposition of free atoms + + starting charge 7.99932, renormalised to 8.00000 + Starting wfc are atomic + + total cpu time spent up to now is 0.65 secs + + Self-consistent Calculation + + iteration # 1 ecut= 30.00 ryd beta=0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 1.2 + + total cpu time spent up to now is 0.93 secs + + total energy = -18.95361211 ryd + estimated scf accuracy < 0.13418181 ryd + + iteration # 2 ecut= 30.00 ryd beta=0.70 + Davidson diagonalization with overlap + ethr = 1.68E-03, avg # of iterations = 3.0 + + total cpu time spent up to now is 1.34 secs + + total energy = -18.97764012 ryd + estimated scf accuracy < 0.17916692 ryd + + iteration # 3 ecut= 30.00 ryd beta=0.70 + Davidson diagonalization with overlap + ethr = 1.68E-03, avg # of iterations = 2.0 + + total cpu time spent up to now is 1.69 secs + + total energy = -19.00923550 ryd + estimated scf accuracy < 0.00128507 ryd + + iteration # 4 ecut= 30.00 ryd beta=0.70 + Davidson diagonalization with overlap + ethr = 1.61E-05, avg # of iterations = 2.6 + + total cpu time spent up to now is 2.07 secs + + total energy = -19.00979495 ryd + estimated scf accuracy < 0.00009684 ryd + + iteration # 5 ecut= 30.00 ryd beta=0.70 + Davidson diagonalization with overlap + ethr = 1.21E-06, avg # of iterations = 1.2 + + total cpu time spent up to now is 2.34 secs + + total energy = -19.00977954 ryd + estimated scf accuracy < 0.00004008 ryd + + iteration # 6 ecut= 30.00 ryd beta=0.70 + Davidson diagonalization with overlap + ethr = 5.01E-07, avg # of iterations = 2.9 + + total cpu time spent up to now is 2.72 secs + + total energy = -19.00979140 ryd + estimated scf accuracy < 0.00000914 ryd + + iteration # 7 ecut= 30.00 ryd beta=0.70 + Davidson diagonalization with overlap + ethr = 1.14E-07, avg # of iterations = 2.0 + + total cpu time spent up to now is 3.06 secs + + total energy = -19.00979320 ryd + estimated scf accuracy < 0.00000002 ryd + + iteration # 8 ecut= 30.00 ryd beta=0.70 + Davidson diagonalization with overlap + ethr = 1.96E-10, avg # of iterations = 3.5 + + total cpu time spent up to now is 3.51 secs + + total energy = -19.00979326 ryd + estimated scf accuracy < 5.4E-09 ryd + + iteration # 9 ecut= 30.00 ryd beta=0.70 + Davidson diagonalization with overlap + ethr = 6.69E-11, avg # of iterations = 1.1 + + total cpu time spent up to now is 3.78 secs + + total energy = -19.00979326 ryd + estimated scf accuracy < 1.7E-09 ryd + + iteration # 10 ecut= 30.00 ryd beta=0.70 + Davidson diagonalization with overlap + ethr = 2.11E-11, avg # of iterations = 2.6 + + total cpu time spent up to now is 4.16 secs + + total energy = -19.00979326 ryd + estimated scf accuracy < 4.1E-10 ryd + + iteration # 11 ecut= 30.00 ryd beta=0.70 + Davidson diagonalization with overlap + ethr = 5.06E-12, avg # of iterations = 1.0 + + total cpu time spent up to now is 4.43 secs + + total energy = -19.00979326 ryd + estimated scf accuracy < 9.6E-11 ryd + + iteration # 12 ecut= 30.00 ryd beta=0.70 + Davidson diagonalization with overlap + ethr = 1.20E-12, avg # of iterations = 1.0 + + total cpu time spent up to now is 4.70 secs + + total energy = -19.00979326 ryd + estimated scf accuracy < 8.7E-11 ryd + + iteration # 13 ecut= 30.00 ryd beta=0.70 + Davidson diagonalization with overlap + ethr = 1.09E-12, avg # of iterations = 2.6 + + total cpu time spent up to now is 5.08 secs + + total energy = -19.00979326 ryd + estimated scf accuracy < 4.8E-12 ryd + + iteration # 14 ecut= 30.00 ryd beta=0.70 + Davidson diagonalization with overlap + ethr = 5.97E-14, avg # of iterations = 2.1 + + total cpu time spent up to now is 5.43 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 725 PWs) bands (ev): + + -8.4087 2.3649 3.1157 3.1157 + + k =-0.2500 0.2500-0.2500 ( 745 PWs) bands (ev): + + -7.7541 -0.8302 2.6223 2.6223 + + k = 0.5000-0.5000 0.5000 ( 754 PWs) bands (ev): + + -6.6975 -3.0608 2.2637 2.2637 + + k = 0.0000 0.5000 0.0000 ( 729 PWs) bands (ev): + + -7.5230 -0.9222 1.8520 1.8520 + + k = 0.7500-0.2500 0.7500 ( 735 PWs) bands (ev): + + -6.3962 -2.8412 0.4832 1.5653 + + k = 0.5000 0.0000 0.5000 ( 742 PWs) bands (ev): + + -6.8241 -2.2577 0.3890 2.2174 + + k = 0.0000-1.0000 0.0000 ( 740 PWs) bands (ev): + + -5.8895 -3.4273 1.0412 1.0412 + + k =-0.5000-1.0000 0.0000 ( 724 PWs) bands (ev): + + -5.8438 -3.2790 0.3307 0.3775 + +! total energy = -19.00979326 ryd + estimated scf accuracy < 2.8E-14 ryd + + band energy sum = -0.91488580 ryd + one-electron contribution = 0.36124202 ryd + hartree contribution = 2.80417933 ryd + xc contribution = -5.27545601 ryd + ewald contribution = -16.89975860 ryd + + convergence has been achieved + + Forces acting on atoms (Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 + + Total force = 0.000000 Total SCF correction = 0.000000 + + + entering subroutine stress ... + + total stress (ryd/bohr**3) (kbar) P= -428.33 + -0.00291174 0.00000000 0.00000000 -428.33 0.00 0.00 + 0.00000000 -0.00291174 0.00000000 0.00 -428.33 0.00 + 0.00000000 0.00000000 -0.00291174 0.00 0.00 -428.33 + + + Writing output data file sic.save + + PWSCF : 5.60s CPU time + + init_run : 0.63s CPU + electrons : 4.78s CPU + forces : 0.02s CPU + stress : 0.10s CPU + + electrons : 4.78s CPU + c_bands : 3.71s CPU ( 14 calls, 0.265 s avg) + sum_band : 0.77s CPU ( 14 calls, 0.055 s avg) + v_of_rho : 0.12s CPU ( 15 calls, 0.008 s avg) + mix_rho : 0.04s CPU ( 14 calls, 0.003 s avg) + + c_bands : 3.71s CPU ( 14 calls, 0.265 s avg) + init_us_2 : 0.12s CPU ( 248 calls, 0.000 s avg) + cegterg : 3.61s CPU ( 112 calls, 0.032 s avg) + + sum_band : 0.77s CPU ( 14 calls, 0.055 s avg) + + wfcrot : 0.42s CPU ( 8 calls, 0.053 s avg) + cegterg : 3.61s CPU ( 112 calls, 0.032 s avg) + h_psi : 3.68s CPU ( 352 calls, 0.010 s avg) + g_psi : 0.03s CPU ( 232 calls, 0.000 s avg) + cdiaghg : 0.04s CPU ( 344 calls, 0.000 s avg) + update : 0.02s CPU ( 232 calls, 0.000 s avg) + last : 0.02s CPU ( 113 calls, 0.000 s avg) + + h_psi : 3.68s CPU ( 352 calls, 0.010 s avg) + init : 0.02s CPU ( 352 calls, 0.000 s avg) + firstfft : 1.64s CPU ( 1416 calls, 0.001 s avg) + secondfft : 1.74s CPU ( 1416 calls, 0.001 s avg) + add_vuspsi : 0.03s CPU ( 352 calls, 0.000 s avg) + + General routines + ccalbec : 0.04s CPU ( 368 calls, 0.000 s avg) + cft3 : 0.15s CPU ( 65 calls, 0.002 s avg) + cft3s : 3.73s CPU ( 3280 calls, 0.001 s avg) + davcio : 0.03s CPU ( 360 calls, 0.000 s avg) +