diff --git a/source/module_cell/read_pp_upf100.cpp b/source/module_cell/read_pp_upf100.cpp index 8b7fdee8aa..2c847a1d9d 100644 --- a/source/module_cell/read_pp_upf100.cpp +++ b/source/module_cell/read_pp_upf100.cpp @@ -4,75 +4,78 @@ // Pseudopot_upfpotential Format int Pseudopot_upf::read_pseudo_upf(std::ifstream &ifs) { - std::string dummy; - int ierr = 0; - this->has_so = false; + std::string dummy; + this->has_so = false; + this->q_with_l = false; - //addinfo_loop - ifs.rdstate(); + // addinfo_loop + ifs.rdstate(); - while (ifs.good()) - { - ifs >> dummy; - if(dummy=="") - { - ierr = 1; - break; - } - ifs.rdstate(); - } + while (ifs.good()) + { + ifs >> dummy; + if (dummy == "") + { + this->has_so = true; + } + else if (dummy == "") + { + this->q_with_l = true; + } - if (ierr == 1) - { - has_so = true; - } - - // Search for Header - // This version doesn't use the new routine SCAN_BEGIN - // because this search must set extra flags for - // compatibility with other pp format reading + if (has_so && q_with_l) + { + break; + } + ifs.rdstate(); + } - ierr = 0; + // Search for Header + // This version doesn't use the new routine SCAN_BEGIN + // because this search must set extra flags for + // compatibility with other pp format reading - ifs.clear(); - ifs.seekg(0); - ifs.rdstate(); + int ierr = 0; - // header_loop: - while (ifs.good()) - { - ifs >> dummy; - if(dummy=="") - { - ierr = 1; - //--------------------- - // call member function - //--------------------- - read_pseudo_header(ifs); - ModuleBase::GlobalFunc::SCAN_END(ifs, ""); - break; - } - } + ifs.clear(); + ifs.seekg(0); + ifs.rdstate(); - if (ierr == 0) - { - // 2: something in pseudopotential file not match. - return 2; - } + // header_loop: + while (ifs.good()) + { + ifs >> dummy; + if (dummy == "") + { + ierr = 1; + //--------------------- + // call member function + //--------------------- + read_pseudo_header(ifs); + ModuleBase::GlobalFunc::SCAN_END(ifs, ""); + break; + } + } - // Search for mesh information - if ( ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "") ) - { - //--------------------- - // call member function - //--------------------- - read_pseudo_mesh(ifs); - ModuleBase::GlobalFunc::SCAN_END(ifs, ""); - } + if (ierr == 0) + { + // 2: something in pseudopotential file not match. + return 2; + } - // If present, search for nlcc - if (this->nlcc) - { + // Search for mesh information + if (ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "")) + { + //--------------------- + // call member function + //--------------------- + read_pseudo_mesh(ifs); + ModuleBase::GlobalFunc::SCAN_END(ifs, ""); + } + + // If present, search for nlcc + if (this->nlcc) + { ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, ""); //--------------------- // call member function @@ -148,29 +151,31 @@ void Pseudopot_upf::read_pseudo_header(std::ifstream &ifs) if(pp_type=="US") { this->tvanp = true; - } - else if(pp_type=="NC") - { - this->tvanp = false; - } - else if(pp_type == "1/r") - { - this->tvanp = false; - this->coulomb_potential = true; - } - else - { - // A bug here!!! can't quit together. - std::cout << " pp_type=" << pp_type << std::endl; - ModuleBase::WARNING_QUIT("Pseudopot_upf::read_pseudo_header","unknown pseudo type"); - } + this->coulomb_potential = false; + } + else if (pp_type == "NC") + { + this->tvanp = false; + this->coulomb_potential = false; + } + else if (pp_type == "1/r") + { + this->tvanp = false; + this->coulomb_potential = true; + } + else + { + // A bug here!!! can't quit together. + std::cout << " pp_type=" << pp_type << std::endl; + ModuleBase::WARNING_QUIT("Pseudopot_upf::read_pseudo_header", "unknown pseudo type"); + } - // If use nlcc - std::string nlc; - ModuleBase::GlobalFunc::READ_VALUE(ifs, nlc); + // If use nlcc + std::string nlc; + ModuleBase::GlobalFunc::READ_VALUE(ifs, nlc); - if (nlc == "T") - { + if (nlc == "T") + { this->nlcc = true; } else @@ -282,18 +287,18 @@ void Pseudopot_upf::read_pseudo_local(std::ifstream &ifs) void Pseudopot_upf::read_pseudo_nl(std::ifstream &ifs) { -// int nb, mb, n, ir, idum, ldum, lp, i, ikk; - int nb, mb, ir, idum; - - if (nbeta == 0) - { - delete[] kbeta; - delete[] lll; - this->kbeta = nullptr; - this->lll = nullptr; - this->beta.create(1, 1); - this->dion.create(1, 1); - kkbeta = 0; + // int nb, mb, n, ir, idum, ldum, lp, i, ikk; + int nb = 0; + int mb = 0; + int ir = 0; + int idum = 0; + int ldum = 0; + + if (nbeta == 0) + { + this->nqf = 0; + this->nqlc = 0; + this->kkbeta = 0; return; } else @@ -301,9 +306,9 @@ void Pseudopot_upf::read_pseudo_nl(std::ifstream &ifs) delete[] kbeta; delete[] lll; this->kbeta = new int[nbeta]; - this->lll = new int[nbeta]; - this->beta.create(nbeta , mesh); - this->dion.create(nbeta , nbeta); + this->lll = new int[nbeta]; + this->beta.create(nbeta, mesh); + this->dion.create(nbeta, nbeta); kkbeta = 0; for (int i = 0; i < nbeta; i++) @@ -341,11 +346,98 @@ void Pseudopot_upf::read_pseudo_nl(std::ifstream &ifs) // QIJ if (tvanp) { - ModuleBase::WARNING_QUIT("read_pseudo_nl","Ultra Soft Pseudopotential not available yet."); - } - else // not tvanp - { - } + if (!ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "", false)) + { + ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "", false); + } + // If nqf is not zero, Qij's inside rinner are computed using qfcoef's + ModuleBase::GlobalFunc::READ_VALUE(ifs, this->nqf); + this->nqlc = 2 * this->lmax + 1; + delete[] rinner; + this->rinner = new double[nqlc]; + qqq.create(nbeta, nbeta); + if (q_with_l) + { + this->qfuncl.create(2 * lmax + 1, nbeta * (nbeta + 1) / 2, mesh); + } + else + { + this->qfunc.create(nbeta * (nbeta + 1) / 2, mesh); + } + + if (nqf <= 0) + { + ModuleBase::GlobalFunc::ZEROS(rinner, nqlc); + this->qfcoef.create(1, 1, 1, 1); + } + else + { + this->qfcoef.create(nbeta, nbeta, nqlc, nqf); + ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "", false); + for (int i = 0; i < nqlc; i++) + { + ifs >> idum >> rinner[i]; + } + ModuleBase::GlobalFunc::SCAN_END(ifs, ""); + } + + for (int nb = 0; nb < nbeta; nb++) + { + int ln = lll[nb]; + for (int mb = nb; mb < nbeta; mb++) + { + int lm = lll[mb]; + int nmb = mb * (mb + 1) / 2 + nb; + ifs >> idum >> idum >> ldum; // i j (l(j)) + ifs.ignore(75, '\n'); + + if (ldum != lm) + { + ModuleBase::WARNING_QUIT("Pseudopot_upf::read_pseudo_nl", + "inconsistent angular momentum for Q_ij"); + } + + ModuleBase::GlobalFunc::READ_VALUE(ifs, this->qqq(nb, mb)); + this->qqq(mb, nb) = this->qqq(nb, mb); + + if (q_with_l) + { + for (int l = std::abs(ln - lm); l <= ln + lm; l += 2) + { + for (int ir = 0; ir < mesh; ir++) + { + ifs >> qfuncl(l, nmb, ir); + } + } + } + else + { + for (int ir = 0; ir < mesh; ir++) + { + ifs >> qfunc(nmb, ir); + } + } + + if (this->nqf > 0) + { + ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "", false); + for (int k = 0; k < nqlc; k++) + { + for (int l = 0; l < nqf; l++) + { + ifs >> qfcoef(nb, mb, k, l); + qfcoef(mb, nb, k, l) = qfcoef(nb, mb, k, l); + } + } + ModuleBase::GlobalFunc::SCAN_END(ifs, ""); + } + } + } + ModuleBase::GlobalFunc::SCAN_END(ifs, ""); + } + else // not tvanp + { + } } return; } diff --git a/source/module_cell/test/read_pp_test.cpp b/source/module_cell/test/read_pp_test.cpp index 3c1c7a23c5..d5db05f7ee 100644 --- a/source/module_cell/test/read_pp_test.cpp +++ b/source/module_cell/test/read_pp_test.cpp @@ -8,6 +8,7 @@ /** * - Tested Functions: * - ReadUPF100 + * - ReadUPF100USPP * - read_pseudo_upf * - read 1.0.0 version of upf pseudopotential file * - read_pseudo_header @@ -28,10 +29,6 @@ * - read_pseudo_upf201_nonlocal * - read_pseudo_upf201_pswfc * - void read_pseudo_upf201_so - * - ReadUSppErr100 - * - read_pseudo_nl - * - read_pseudo_nlcc - * - ultrasoft is not supported * - HeaderErr201 * - coulomb and paw pp are not supported * - no pp_header @@ -167,19 +164,120 @@ TEST_F(ReadPPTest, ReadUPF100) ifs.close(); } -TEST_F(ReadPPTest, ReadUSppErr100) +TEST_F(ReadPPTest, ReadUPF100USPP) { - std::ifstream ifs; - ifs.open("./support/Zn.pw91-n-van.UPF"); - //upf->read_pseudo_upf(ifs); - testing::internal::CaptureStdout(); - EXPECT_EXIT(upf->read_pseudo_upf(ifs), - ::testing::ExitedWithCode(0),""); - output = testing::internal::GetCapturedStdout(); - // test output on screening - // EXPECT_THAT(output,testing::HasSubstr("this function is called")); // read_pseudo_nlcc - EXPECT_THAT(output,testing::HasSubstr("Ultra Soft Pseudopotential not available yet.")); - ifs.close(); + std::ifstream ifs; + ifs.open("./support/fe_pbe_v1.5.uspp.F.UPF"); + upf->read_pseudo_upf(ifs); + EXPECT_FALSE(upf->has_so); // has soc info + EXPECT_FALSE(upf->q_with_l); // q_with_l + EXPECT_EQ(upf->nv, 0); // number of version + EXPECT_EQ(upf->psd, "Fe"); // element label + EXPECT_EQ(upf->pp_type, "US"); // pp_type + EXPECT_TRUE(upf->tvanp); // not ultrasoft + EXPECT_TRUE(upf->nlcc); // no Nonlinear core correction + EXPECT_EQ(upf->xc_func, "PBE"); // Exchange-Correlation functional + EXPECT_EQ(upf->zp, 16); // Z valence + EXPECT_DOUBLE_EQ(upf->etotps, -248.63387366200); // total energy + EXPECT_DOUBLE_EQ(upf->ecutwfc, 0.0); // suggested cutoff for wfc + EXPECT_DOUBLE_EQ(upf->ecutrho, 0.0); // suggested cutoff for rho + EXPECT_EQ(upf->lmax, 2); // max angular momentum component + EXPECT_EQ(upf->mesh, 861); // Number of points in mesh + EXPECT_EQ(upf->nwfc, 5); // Number of wavefunctions + EXPECT_EQ(upf->nbeta, 6); // Number of projectors + EXPECT_EQ(upf->els[0], "3S"); // label for i-th atomic orbital + EXPECT_EQ(upf->els[1], "3P"); // label for i-th atomic orbital + EXPECT_EQ(upf->els[2], "3D"); // label for i-th atomic orbital + EXPECT_EQ(upf->els[3], "4S"); // label for i-th atomic orbital + EXPECT_EQ(upf->els[4], "4P"); // label for i-th atomic orbital + EXPECT_EQ(upf->lchi[0], 0); // angluar momentum of each atomic orbital + EXPECT_EQ(upf->lchi[1], 1); // angluar momentum of each atomic orbital + EXPECT_EQ(upf->lchi[2], 2); // angluar momentum of each atomic orbital + EXPECT_EQ(upf->lchi[3], 0); // angluar momentum of each atomic orbital + EXPECT_EQ(upf->lchi[4], 1); // angluar momentum of each atomic orbital + EXPECT_DOUBLE_EQ(upf->oc[0], 2.0); // occupation of each atomic orbital + EXPECT_DOUBLE_EQ(upf->oc[1], 6.0); // occupation of each atomic orbital + EXPECT_DOUBLE_EQ(upf->oc[2], 5.0); // occupation of each atomic orbital + EXPECT_DOUBLE_EQ(upf->oc[3], 2.0); // occupation of each atomic orbital + EXPECT_DOUBLE_EQ(upf->oc[4], 0.0); // occupation of each atomic orbital + EXPECT_DOUBLE_EQ(upf->r[0], 0.00000000000E+00); // r + EXPECT_DOUBLE_EQ(upf->r[upf->mesh - 1], 2.04011054501E+02); // r + EXPECT_DOUBLE_EQ(upf->rab[0], 1.61587495219E-06); // rab + EXPECT_DOUBLE_EQ(upf->rab[upf->mesh - 1], 3.45781609895E+00); // rab + EXPECT_DOUBLE_EQ(upf->rho_atc[1], 3.48284864470E+00); // nlcc + EXPECT_DOUBLE_EQ(upf->rho_atc[upf->mesh - 1], 0.00000000000E+00); // nlcc + EXPECT_DOUBLE_EQ(upf->vloc[0], -5.13189996435E+01); // vloc + EXPECT_DOUBLE_EQ(upf->vloc[upf->mesh - 1], -1.56854245366E-01); // vloc + EXPECT_EQ(upf->lll[0], 0); // BETA + EXPECT_EQ(upf->kbeta[0], 607); + EXPECT_DOUBLE_EQ(upf->beta(0, 0), 0.00000000000E+00); + EXPECT_DOUBLE_EQ(upf->beta(0, upf->kbeta[0] - 1), 0.00000000000E+00); + EXPECT_EQ(upf->lll[1], 0); // BETA + EXPECT_EQ(upf->kbeta[1], 607); + EXPECT_DOUBLE_EQ(upf->beta(1, 0), 0.00000000000E+00); + EXPECT_DOUBLE_EQ(upf->beta(1, upf->kbeta[0] - 1), 0.00000000000E+00); + EXPECT_EQ(upf->lll[2], 1); // BETA + EXPECT_EQ(upf->kbeta[2], 607); + EXPECT_DOUBLE_EQ(upf->beta(2, 1), 5.76970159520E-12); + EXPECT_DOUBLE_EQ(upf->beta(2, upf->kbeta[2] - 1), 0.00000000000E+00); + EXPECT_EQ(upf->lll[5], 2); // BETA + EXPECT_EQ(upf->kbeta[5], 607); + EXPECT_DOUBLE_EQ(upf->beta(5, 2), -3.30692076673E-11); + EXPECT_DOUBLE_EQ(upf->beta(5, upf->kbeta[2] - 1), 0.00000000000E+00); + EXPECT_EQ(upf->nd, 9); // DIJ + EXPECT_DOUBLE_EQ(upf->dion(0, 0), -2.44502386412E-02); + EXPECT_DOUBLE_EQ(upf->dion(0, 1), 1.88646719481E+00); + EXPECT_DOUBLE_EQ(upf->dion(1, 1), 2.82162386984E+00); + EXPECT_DOUBLE_EQ(upf->dion(2, 2), 9.10650114165E+00); + EXPECT_DOUBLE_EQ(upf->dion(2, 3), -1.66542402638E+01); + EXPECT_DOUBLE_EQ(upf->dion(3, 3), 2.82741263018E+01); + EXPECT_DOUBLE_EQ(upf->dion(4, 4), 5.48893904730E+01); + EXPECT_DOUBLE_EQ(upf->dion(4, 5), 6.28094728901E+01); + EXPECT_DOUBLE_EQ(upf->dion(5, 5), 7.17648258086E+01); + EXPECT_EQ(upf->nqf, 8); // QIJ + EXPECT_EQ(upf->nqlc, 5); // nqlc + EXPECT_DOUBLE_EQ(upf->rinner[0], 1.0); // rinner + EXPECT_DOUBLE_EQ(upf->rinner[1], 1.0); + EXPECT_DOUBLE_EQ(upf->rinner[2], 1.0); + EXPECT_DOUBLE_EQ(upf->rinner[3], 1.0); + EXPECT_DOUBLE_EQ(upf->rinner[4], 1.0); + EXPECT_DOUBLE_EQ(upf->qqq(0, 0), 9.61156723771E-02); + EXPECT_DOUBLE_EQ(upf->qfunc(0, 1), -2.94880294140E-11); + EXPECT_DOUBLE_EQ(upf->qfunc(0, upf->mesh - 1), 0.00000000000E+00); + EXPECT_DOUBLE_EQ(upf->qfcoef(0, 0, 0, 0), -1.11034753554E+01); + EXPECT_DOUBLE_EQ(upf->qfcoef(0, 0, 4, 7), 0.00000000000E+00); + EXPECT_DOUBLE_EQ(upf->qqq(0, 1), 6.30706989525E-02); + EXPECT_DOUBLE_EQ(upf->qfunc(1, 1), -9.73254487126E-12); + EXPECT_DOUBLE_EQ(upf->qfunc(0, upf->mesh - 1), 0.00000000000E+00); + EXPECT_DOUBLE_EQ(upf->qfcoef(0, 1, 0, 0), -3.66470985929E+00); + EXPECT_DOUBLE_EQ(upf->qfcoef(0, 1, 4, 7), 0.00000000000E+00); + EXPECT_DOUBLE_EQ(upf->qqq(5, 5), 4.88172232559E+00); + EXPECT_DOUBLE_EQ(upf->qfunc(20, 1), 1.69461625558E-10); + EXPECT_DOUBLE_EQ(upf->qfunc(0, upf->mesh - 1), 0.00000000000E+00); + EXPECT_DOUBLE_EQ(upf->qfcoef(5, 5, 0, 0), 6.38093836870E+01); + EXPECT_DOUBLE_EQ(upf->qfcoef(5, 5, 4, 7), 8.40128670914E+03); + EXPECT_DOUBLE_EQ(upf->chi(0, 1), 4.36429934825E-06); // PSWFC + EXPECT_DOUBLE_EQ(upf->chi(0, upf->mesh - 1), 0.00000000000E+00); + EXPECT_DOUBLE_EQ(upf->chi(1, 1), 6.46349114028E-12); + EXPECT_DOUBLE_EQ(upf->chi(1, upf->mesh - 1), 0.00000000000E+00); + EXPECT_DOUBLE_EQ(upf->chi(2, 1), 7.06492930658E-18); + EXPECT_DOUBLE_EQ(upf->chi(2, upf->mesh - 1), 0.00000000000E+00); + EXPECT_DOUBLE_EQ(upf->chi(3, 1), 1.45872860322E-06); + EXPECT_DOUBLE_EQ(upf->chi(3, upf->mesh - 1), 0.00000000000E+00); + EXPECT_DOUBLE_EQ(upf->chi(4, 1), 1.27728623256E-12); + EXPECT_DOUBLE_EQ(upf->chi(4, upf->mesh - 1), 0.00000000000E+00); + EXPECT_DOUBLE_EQ(upf->rho_at[1], 7.94937989763E-11); // RhoAtom + EXPECT_DOUBLE_EQ(upf->rho_at[upf->mesh - 1], 0.00000000000E+00); + // EXPECT_EQ + ifs.close(); + std::ofstream ofs; + ofs.open("tmp"); + upf->print_pseudo_upf(ofs); + ofs.close(); + ifs.open("tmp"); + getline(ifs, output); + EXPECT_THAT(output, testing::HasSubstr("==== read_pseudo_upf ===")); + ifs.close(); } TEST_F(ReadPPTest, ReadUPF201_Coulomb) diff --git a/source/module_cell/test/support/Zn.pw91-n-van.UPF b/source/module_cell/test/support/Zn.pw91-n-van.UPF deleted file mode 100644 index d0131afee7..0000000000 --- a/source/module_cell/test/support/Zn.pw91-n-van.UPF +++ /dev/null @@ -1,8271 +0,0 @@ - -Generated using Vanderbilt code, version 7 3 5 -Author: unknown Generation date: 20 6 2004 -Automatically converted from original format - 1 The Pseudo was generated with a Scalar-Relativistic Calculation - 1.95000000000E+00 Local Potential cutoff radius -nl pn l occ Rcut Rcut US E pseu -3D 3 2 10.00 10.00000000000 2.00000000000 -0.91286675882 -4S 4 0 1.00 10.00000000000 2.00000000000 -0.54888186367 -4P 4 1 1.00 10.00000000000 2.10000000000 -0.15649871639 - - - - - 0 Version Number - Zn Element - US Ultrasoft pseudopotential - T Nonlinear Core Correction - SLA PW GGX GGC PW91 Exchange-Correlation functional - 12.00000000000 Z valence - -148.89264200550 Total energy - 0.0000000 0.0000000 Suggested cutoff for wfc and rho - 2 Max angular momentum component - 943 Number of points in mesh - 3 6 Number of Wavefunctions, Number of Projectors - Wavefunctions nl l occ - 3D 2 10.00 - 4S 0 1.00 - 4P 1 1.00 - - - - - - 0.00000000000E+00 5.10846319546E-07 1.03027809112E-06 1.55843960465E-06 - 2.09547757508E-06 2.64154118307E-06 3.19678211647E-06 3.76135461243E-06 - 4.33541550030E-06 4.91912424510E-06 5.51264299192E-06 6.11613661089E-06 - 6.72977274301E-06 7.35372184670E-06 7.98815724517E-06 8.63325517456E-06 - 9.28919483287E-06 9.95615842980E-06 1.06343312373E-05 1.13239016411E-05 - 1.20250611928E-05 1.27380046637E-05 1.34629300981E-05 1.42000388688E-05 - 1.49495357331E-05 1.57116288893E-05 1.64865300349E-05 1.72744544251E-05 - 1.80756209330E-05 1.88902521099E-05 1.97185742474E-05 2.05608174405E-05 - 2.14172156510E-05 2.22880067727E-05 2.31734326977E-05 2.40737393834E-05 - 2.49891769206E-05 2.59199996036E-05 2.68664660001E-05 2.78288390236E-05 - 2.88073860060E-05 2.98023787723E-05 3.08140937158E-05 3.18428118749E-05 - 3.28888190112E-05 3.39524056891E-05 3.50338673561E-05 3.61335044251E-05 - 3.72516223580E-05 3.83885317504E-05 3.95445484175E-05 4.07199934828E-05 - 4.19151934661E-05 4.31304803753E-05 4.43661917977E-05 4.56226709946E-05 - 4.69002669960E-05 4.81993346979E-05 4.95202349607E-05 5.08633347098E-05 - 5.22290070371E-05 5.36176313046E-05 5.50295932504E-05 5.64652850951E-05 - 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-1.65445532404E-03 -1.75113336866E-03 -1.85376281746E-03 -1.96273076234E-03 - -2.07845107435E-03 -2.20136581116E-03 -2.33194733445E-03 -2.47070070314E-03 - -2.61816547258E-03 -2.77491881716E-03 -2.94157731021E-03 -3.11880077107E-03 - -3.30729416375E-03 -3.50781191856E-03 -3.72116032567E-03 -3.94820222319E-03 - -4.18985997475E-03 -4.44712058285E-03 -4.72103931065E-03 -5.01274526218E-03 - -5.32344595391E-03 -5.65443279114E-03 -6.00708746983E-03 -6.38288718373E-03 - -6.78341223450E-03 -7.21035217170E-03 -7.66551397586E-03 -8.15082928091E-03 - -8.66836359672E-03 -9.22032418788E-03 -9.80907077023E-03 -1.04371241827E-02 - -1.11071783308E-02 -1.18221100353E-02 -1.25849920454E-02 -1.33991046516E-02 - -1.42679489567E-02 -1.51952611708E-02 -1.61850260881E-02 -1.72414932870E-02 - -1.83691919191E-02 -1.95729482369E-02 -2.08579016145E-02 -2.22295237682E-02 - -2.36936356485E-02 -2.52564281731E-02 -2.69244800988E-02 -2.87047799569E-02 - -3.06047447022E-02 -3.26322422380E-02 -3.47956111736E-02 -3.71036824674E-02 - 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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 - - - 9 Number of nonzero Dij - 1 1 8.13107338648E-01 - 1 2 2.20776342846E+00 - 2 2 -1.70379305874E+00 - 3 3 -1.42982598138E+00 - 3 4 3.13302275734E+00 - 4 4 -5.81519281513E-01 - 5 5 5.93805743949E+01 - 5 6 6.10624665174E+01 - 6 6 6.25567417222E+01 - - - 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's - - 1 1.00000000000E+00 - 2 1.00000000000E+00 - 3 1.00000000000E+00 - 4 1.00000000000E+00 - 5 1.00000000000E+00 - - 1 1 0 i j (l(j)) - -5.79768786446E-01 Q_int - 0.00000000000E+00 6.48452394937E-13 2.63758515764E-12 6.03500332597E-12 - 1.09109758889E-11 1.73385323413E-11 2.53935626165E-11 3.51549205136E-11 - 4.67045307384E-11 6.01274996837E-11 7.55122300770E-11 9.29505396281E-11 - 1.12537783815E-10 1.34372982949E-10 1.58558953669E-10 1.85202445012E-10 - 2.14414279222E-10 2.46309497459E-10 2.81007510573E-10 3.18632255117E-10 - 3.59312354790E-10 4.03181287478E-10 4.50377558096E-10 5.01044877432E-10 - 5.55332347192E-10 6.13394651462E-10 6.75392254806E-10 7.41491607229E-10 - 8.11865356239E-10 8.86692566249E-10 9.66158945574E-10 1.05045708129E-09 - 1.13978668218E-09 1.23435483016E-09 1.33437624029E-09 1.44007352984E-09 - 1.55167749664E-09 1.66942740701E-09 1.79357129370E-09 1.92436626397E-09 - 2.06207881850E-09 2.20698518108E-09 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8.80213482665E-08 9.28790209727E-08 + 9.79992356811E-08 1.03396256036E-07 1.09084428817E-07 1.15079538323E-07 + 1.21397839227E-07 1.28056885844E-07 1.35074221386E-07 1.42469513029E-07 + 1.50262312912E-07 1.58474643833E-07 1.67127757182E-07 1.76245777000E-07 + 1.85853141049E-07 1.95976082622E-07 2.06641789080E-07 2.17879171872E-07 + 2.29718534172E-07 2.42191672498E-07 2.55332830177E-07 2.69176460907E-07 + 2.83760570682E-07 2.99124353011E-07 3.15308438475E-07 3.32357427654E-07 + 3.50315965208E-07 3.69233008039E-07 3.89158975900E-07 4.10147286790E-07 + 4.32254049731E-07 4.55538721526E-07 4.80063327570E-07 5.05893753145E-07 + 5.33097957684E-07 5.61750605337E-07 5.91925746675E-07 6.23705897142E-07 + 6.57174388393E-07 6.92421232776E-07 7.29539683010E-07 7.68629145924E-07 + 8.09792976082E-07 8.53141174621E-07 8.98788340740E-07 9.46856328629E-07 + 9.97472401030E-07 1.05077078000E-06 1.10689350906E-06 1.16598812771E-06 + 1.22821286659E-06 1.29373094780E-06 1.36271719490E-06 1.43535341023E-06 + 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2.44213163615E-05 2.57052387132E-05 + 2.70564601425E-05 2.84785019310E-05 2.99750662789E-05 3.15500524552E-05 + 3.32075594661E-05 3.49519025729E-05 3.67876228081E-05 3.87194949231E-05 + 4.07525468149E-05 4.28920665045E-05 4.51436180088E-05 4.75130556966E-05 + 5.00065413132E-05 5.26305527960E-05 5.53919145628E-05 5.82977965340E-05 + 6.13557509701E-05 6.45737217329E-05 6.79600581725E-05 7.15235644792E-05 + 7.52734813761E-05 7.92195468408E-05 8.33719990256E-05 8.77416119822E-05 + 9.23397216685E-05 9.71782491866E-05 1.02269746214E-04 1.07627407280E-04 + 1.13265125374E-04 1.19197502154E-04 1.25439918086E-04 1.32008532857E-04 + 1.38920367900E-04 1.46193312946E-04 1.53846202170E-04 1.61898836749E-04 + 1.70372059092E-04 1.79287786594E-04 1.88669085166E-04 1.98540204167E-04 + 2.08926675012E-04 2.19855336265E-04 2.31354428001E-04 2.43453663395E-04 + 2.56184284071E-04 2.69579170096E-04 2.83672892084E-04 2.98501826248E-04 + 3.14104234918E-04 3.30520353971E-04 3.47792523779E-04 3.65965259977E-04 + 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5.95378430980E-03 6.26136252454E-03 + 6.58470031281E-03 6.92459398221E-03 7.28187916703E-03 7.65743255168E-03 + 8.05217390620E-03 8.46706801782E-03 8.90312683308E-03 9.36141166131E-03 + 9.84303531249E-03 1.03491646852E-02 1.08810229944E-02 1.14398925080E-02 + 1.20271170744E-02 1.26441049874E-02 1.32923317662E-02 1.39733431944E-02 + 1.46887583472E-02 1.54402728284E-02 1.62296620296E-02 1.70587846138E-02 + 1.79295859782E-02 1.88441019513E-02 1.98044625367E-02 2.08128958352E-02 + 2.18717319676E-02 2.29834072685E-02 2.41504684421E-02 2.53755769942E-02 + 2.66615134970E-02 2.80111823820E-02 2.94276163393E-02 3.09139812309E-02 + 3.24735807727E-02 3.41098615395E-02 3.58264178800E-02 3.76269968612E-02 + 3.95155034485E-02 4.14960054468E-02 4.35727387110E-02 4.57501120779E-02 + 4.80327125186E-02 5.04253100622E-02 5.29328625963E-02 5.55605208113E-02 + 5.83136326354E-02 6.11977477310E-02 6.42186216077E-02 6.73822197137E-02 + 7.06947205463E-02 7.41625194278E-02 7.77922307086E-02 8.15906900920E-02 + 8.55649564055E-02 8.97223122583E-02 9.40702642787E-02 9.86165424111E-02 + 1.03369098146E-01 1.08336101784E-01 1.13525938382E-01 1.18947202542E-01 + 1.24608691394E-01 1.30519396324E-01 1.36688492646E-01 1.43125327358E-01 + 1.49839404759E-01 1.56840369720E-01 1.64137988267E-01 1.71742125520E-01 + 1.79662720387E-01 1.87909757173E-01 1.96493233337E-01 2.05423123834E-01 + 2.14709340601E-01 2.24361688475E-01 2.34389815473E-01 2.44803158569E-01 + 2.55610883718E-01 2.66821819869E-01 2.78444387721E-01 2.90486520151E-01 + 3.02955578189E-01 3.15858256862E-01 3.29200486376E-01 3.42987322188E-01 + 3.57222829959E-01 3.71909958389E-01 3.87050406674E-01 4.02644479041E-01 + 4.18690933500E-01 4.35186817172E-01 4.52127295810E-01 4.69505469632E-01 + 4.87312182972E-01 5.05535821546E-01 5.24162102631E-01 5.43173854638E-01 + 5.62550790241E-01 5.82269270343E-01 6.02302062893E-01 6.22618096233E-01 + 6.43182207857E-01 6.63954893081E-01 6.84892051554E-01 7.05944739257E-01 + 7.27058923243E-01 7.48175247696E-01 7.69228810902E-01 7.90148960400E-01 + 8.10859108585E-01 8.31276576917E-01 8.51312471021E-01 8.70871597817E-01 + 8.89852426300E-01 9.08147105566E-01 9.25641542793E-01 9.42215555322E-01 + 9.57743100697E-01 9.72092600437E-01 9.85127363036E-01 9.96706117604E-01 + 1.00668367200E+00 1.01491169928E+00 1.02123966942E+00 1.02551592830E+00 + 1.02758893855E+00 1.02730868077E+00 1.02452822734E+00 1.01910548039E+00 + 1.01090508057E+00 9.99800469166E-01 9.85676101220E-01 9.68429778508E-01 + 9.47975086357E-01 9.24243886640E-01 8.97188830099E-01 8.66785819927E-01 + 8.33036362144E-01 7.95969711419E-01 7.55644712386E-01 7.12151219831E-01 + 6.65610960692E-01 6.16177692134E-01 5.64036487088E-01 5.09401977598E-01 + 4.52515368506E-01 3.93640046904E-01 3.33055609594E-01 2.71050168918E-01 + 2.07910826346E-01 1.43912279045E-01 7.93036108749E-02 1.42934596181E-02 + -5.09660789451E-02 -1.16396211132E-01 -1.82007981556E-01 -2.47917326764E-01 + -3.14356947242E-01 -3.81682764873E-01 -4.50372133002E-01 -5.21010289123E-01 + -5.94260830943E-01 -6.70815315715E-01 -7.51316491083E-01 -8.36249363939E-01 + -9.25794454878E-01 -1.01963857870E+00 -1.11674073762E+00 -1.21505500182E+00 + -1.31121945868E+00 -1.40023195146E+00 -1.47515120325E+00 -1.52688882382E+00 + -1.54419722647E+00 -1.51401572747E+00 -1.42241892548E+00 -1.25652753186E+00 + -1.00790180429E+00 -6.78954671775E-01 -3.48568450179E-01 -8.48202887597E-02 + 2.60950282961E-03 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 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 + + + 9 Number of nonzero Dij + 1 1 -2.44502386412E-02 + 1 2 1.88646719481E+00 + 2 2 2.82162386984E+00 + 3 3 9.10650114165E+00 + 3 4 -1.66542402638E+01 + 4 4 2.82741263018E+01 + 5 5 5.48893904730E+01 + 5 6 6.28094728901E+01 + 6 6 7.17648258086E+01 + + + 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's + + 1 1.00000000000E+00 + 2 1.00000000000E+00 + 3 1.00000000000E+00 + 4 1.00000000000E+00 + 5 1.00000000000E+00 + + 1 1 0 i j (l(j)) + 9.61156723771E-02 Q_int + 0.00000000000E+00 -2.94880294140E-11 -1.19976960630E-10 -2.74595413830E-10 + -4.96597408979E-10 -7.89366989125E-10 -1.15642300824E-09 -1.60142408932E-09 + -2.12817375880E-09 -2.74062576331E-09 -3.44288957529E-09 -4.23923609395E-09 + -5.13410354856E-09 -6.13210361093E-09 -7.23802772461E-09 -8.45685365819E-09 + -9.79375229074E-09 -1.12540946372E-08 -1.28434591226E-08 -1.45676391129E-08 + -1.64326507127E-08 -1.84447408378E-08 -2.06103955733E-08 -2.29363488262E-08 + -2.54295912837E-08 -2.80973796875E-08 -3.09472464344E-08 -3.39870095161E-08 + -3.72247828086E-08 -4.06689867241E-08 -4.43283592379E-08 -4.82119673028E-08 + -5.23292186665E-08 -5.66898741023E-08 -6.13040600721E-08 -6.61822818322E-08 + -7.13354370014E-08 -7.67748296044E-08 -8.25121846082E-08 -8.85596629696E-08 + 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1.09084428817E-07 1.15079538323E-07 + 1.21397839227E-07 1.28056885844E-07 1.35074221386E-07 1.42469513029E-07 + 1.50262312912E-07 1.58474643833E-07 1.67127757182E-07 1.76245777000E-07 + 1.85853141049E-07 1.95976082622E-07 2.06641789080E-07 2.17879171872E-07 + 2.29718534172E-07 2.42191672498E-07 2.55332830177E-07 2.69176460907E-07 + 2.83760570682E-07 2.99124353011E-07 3.15308438475E-07 3.32357427654E-07 + 3.50315965208E-07 3.69233008039E-07 3.89158975900E-07 4.10147286790E-07 + 4.32254049731E-07 4.55538721526E-07 4.80063327570E-07 5.05893753145E-07 + 5.33097957684E-07 5.61750605337E-07 5.91925746675E-07 6.23705897142E-07 + 6.57174388393E-07 6.92421232776E-07 7.29539683010E-07 7.68629145924E-07 + 8.09792976082E-07 8.53141174621E-07 8.98788340740E-07 9.46856328629E-07 + 9.97472401030E-07 1.05077078000E-06 1.10689350906E-06 1.16598812771E-06 + 1.22821286659E-06 1.29373094780E-06 1.36271719490E-06 1.43535341023E-06 + 1.51183141399E-06 1.59235500106E-06 1.67713510667E-06 1.76639775151E-06 + 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2.99750662789E-05 3.15500524552E-05 + 3.32075594661E-05 3.49519025729E-05 3.67876228081E-05 3.87194949231E-05 + 4.07525468149E-05 4.28920665045E-05 4.51436180088E-05 4.75130556966E-05 + 5.00065413132E-05 5.26305527960E-05 5.53919145628E-05 5.82977965340E-05 + 6.13557509701E-05 6.45737217329E-05 6.79600581725E-05 7.15235644792E-05 + 7.52734813761E-05 7.92195468408E-05 8.33719990256E-05 8.77416119822E-05 + 9.23397216685E-05 9.71782491866E-05 1.02269746214E-04 1.07627407280E-04 + 1.13265125374E-04 1.19197502154E-04 1.25439918086E-04 1.32008532857E-04 + 1.38920367900E-04 1.46193312946E-04 1.53846202170E-04 1.61898836749E-04 + 1.70372059092E-04 1.79287786594E-04 1.88669085166E-04 1.98540204167E-04 + 2.08926675012E-04 2.19855336265E-04 2.31354428001E-04 2.43453663395E-04 + 2.56184284071E-04 2.69579170096E-04 2.83672892084E-04 2.98501826248E-04 + 3.14104234918E-04 3.30520353971E-04 3.47792523779E-04 3.65965259977E-04 + 3.85085402351E-04 4.05202204686E-04 4.26367480800E-04 4.48635720442E-04 + 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7.28187916703E-03 7.65743255168E-03 + 8.05217390620E-03 8.46706801782E-03 8.90312683308E-03 9.36141166131E-03 + 9.84303531249E-03 1.03491646852E-02 1.08810229944E-02 1.14398925080E-02 + 1.20271170744E-02 1.26441049874E-02 1.32923317662E-02 1.39733431944E-02 + 1.46887583472E-02 1.54402728284E-02 1.62296620296E-02 1.70587846138E-02 + 1.79295859782E-02 1.88441019513E-02 1.98044625367E-02 2.08128958352E-02 + 2.18717319676E-02 2.29834072685E-02 2.41504684421E-02 2.53755769942E-02 + 2.66615134970E-02 2.80111823820E-02 2.94276163393E-02 3.09139812309E-02 + 3.24735807727E-02 3.41098615395E-02 3.58264178800E-02 3.76269968612E-02 + 3.95155034485E-02 4.14960054468E-02 4.35727387110E-02 4.57501120779E-02 + 4.80327125186E-02 5.04253100622E-02 5.29328625963E-02 5.55605208113E-02 + 5.83136326354E-02 6.11977477310E-02 6.42186216077E-02 6.73822197137E-02 + 7.06947205463E-02 7.41625194278E-02 7.77922307086E-02 8.15906900920E-02 + 8.55649564055E-02 8.97223122583E-02 9.40702642787E-02 9.86165424111E-02 + 1.03369098146E-01 1.08336101784E-01 1.13525938382E-01 1.18947202542E-01 + 1.24608691394E-01 1.30519396324E-01 1.36688492646E-01 1.43125327358E-01 + 1.49839404759E-01 1.56840369720E-01 1.64137988267E-01 1.71742125520E-01 + 1.79662720387E-01 1.87909757173E-01 1.96493233337E-01 2.05423123834E-01 + 2.14709340601E-01 2.24361688475E-01 2.34389815473E-01 2.44803158569E-01 + 2.55610883718E-01 2.66821819869E-01 2.78444387721E-01 2.90486520151E-01 + 3.02955578189E-01 3.15858256862E-01 3.29200486376E-01 3.42987322188E-01 + 3.57222829959E-01 3.71909958389E-01 3.87050406674E-01 4.02644479041E-01 + 4.18690933500E-01 4.35186817172E-01 4.52127295810E-01 4.69505469632E-01 + 4.87312182972E-01 5.05535821546E-01 5.24162102631E-01 5.43173854638E-01 + 5.62550790241E-01 5.82269270343E-01 6.02302062893E-01 6.22618096233E-01 + 6.43182207857E-01 6.63954893081E-01 6.84892051554E-01 7.05944739257E-01 + 7.27058923243E-01 7.48175247696E-01 7.69228810902E-01 7.90148960400E-01 + 8.10859108585E-01 8.31276576917E-01 8.51312471021E-01 8.70871597817E-01 + 8.89852426300E-01 9.08147105566E-01 9.25641542793E-01 9.42215555322E-01 + 9.57743100697E-01 9.72092600437E-01 9.85127363036E-01 9.96706117604E-01 + 1.00668367200E+00 1.01491169928E+00 1.02123966942E+00 1.02551592830E+00 + 1.02758893855E+00 1.02730868077E+00 1.02452822734E+00 1.01910548039E+00 + 1.01090508057E+00 9.99800469166E-01 9.85676101220E-01 9.68429778508E-01 + 9.47975086357E-01 9.24243886640E-01 8.97188830099E-01 8.66785819927E-01 + 8.33036362144E-01 7.95969711419E-01 7.55644712386E-01 7.12151219831E-01 + 6.65610960692E-01 6.16177692134E-01 5.64036487088E-01 5.09401977598E-01 + 4.52515368506E-01 3.93640046904E-01 3.33055609594E-01 2.71050168918E-01 + 2.07910826346E-01 1.43912279045E-01 7.93036108749E-02 1.42934596181E-02 + -5.09660789451E-02 -1.16396211132E-01 -1.82007981556E-01 -2.47917326764E-01 + -3.14356947242E-01 -3.81682764873E-01 -4.50372133002E-01 -5.21010289123E-01 + -5.94260830943E-01 -6.70815315715E-01 -7.51316491083E-01 -8.36249363939E-01 + -9.25794454878E-01 -1.01963857870E+00 -1.11674073762E+00 -1.21505500182E+00 + -1.31121945868E+00 -1.40023195146E+00 -1.47515120325E+00 -1.52688882382E+00 + -1.54419722647E+00 -1.51401572747E+00 -1.42241892548E+00 -1.25652753186E+00 + -1.00790180429E+00 -6.78954671775E-01 -3.48568450179E-01 -8.48202887597E-02 + 2.60950282961E-03 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 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 + + + 9 Number of nonzero Dij + 1 1 -2.44502386412E-02 + 1 2 1.88646719481E+00 + 2 2 2.82162386984E+00 + 3 3 9.10650114165E+00 + 3 4 -1.66542402638E+01 + 4 4 2.82741263018E+01 + 5 5 5.48893904730E+01 + 5 6 6.28094728901E+01 + 6 6 7.17648258086E+01 + + + 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's + + 1 1.00000000000E+00 + 2 1.00000000000E+00 + 3 1.00000000000E+00 + 4 1.00000000000E+00 + 5 1.00000000000E+00 + + 1 1 0 i j (l(j)) + 9.61156723771E-02 Q_int + 0.00000000000E+00 -2.94880294140E-11 -1.19976960630E-10 -2.74595413830E-10 + -4.96597408979E-10 -7.89366989125E-10 -1.15642300824E-09 -1.60142408932E-09 + -2.12817375880E-09 -2.74062576331E-09 -3.44288957529E-09 -4.23923609395E-09 + -5.13410354856E-09 -6.13210361093E-09 -7.23802772461E-09 -8.45685365819E-09 + -9.79375229074E-09 -1.12540946372E-08 -1.28434591226E-08 -1.45676391129E-08 + -1.64326507127E-08 -1.84447408378E-08 -2.06103955733E-08 -2.29363488262E-08 + -2.54295912837E-08 -2.80973796875E-08 -3.09472464344E-08 -3.39870095161E-08 + -3.72247828086E-08 -4.06689867241E-08 -4.43283592379E-08 -4.82119673028E-08 + -5.23292186665E-08 -5.66898741023E-08 -6.13040600721E-08 -6.61822818322E-08 + -7.13354370014E-08 -7.67748296044E-08 -8.25121846082E-08 -8.85596629696E-08 + 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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 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 + diff --git a/tests/integrate/101_PW_upf100_uspp_Fe/INPUT b/tests/integrate/101_PW_upf100_uspp_Fe/INPUT new file mode 100644 index 0000000000..1f9e53c1e0 --- /dev/null +++ b/tests/integrate/101_PW_upf100_uspp_Fe/INPUT @@ -0,0 +1,34 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix autotest +calculation scf +symmetry 0 +latname bcc +nspin 2 +pseudo_dir ../../PP_ORB + +#Parameters (2.Iteration) +ecutwfc 10 +ecutrho 50 +scf_thr 1e-9 +scf_nmax 100 + +#Parameters (3.Basis) +basis_type pw + +#Parameters (4.Smearing) +smearing_method gaussian +smearing_sigma 0.02 + +#parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.4 +mixing_beta_mag 0.4 +mixing_gg0 1.0 +mixing_gg0_mag 1.0 + +pseudo_mesh 1 +pseudo_rcut 10 + +cal_force 1 +cal_stress 1 diff --git a/tests/integrate/101_PW_upf100_uspp_Fe/KPT b/tests/integrate/101_PW_upf100_uspp_Fe/KPT new file mode 100644 index 0000000000..f5f7f4ec34 --- /dev/null +++ b/tests/integrate/101_PW_upf100_uspp_Fe/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +2 2 2 0 0 0 diff --git a/tests/integrate/101_PW_upf100_uspp_Fe/README b/tests/integrate/101_PW_upf100_uspp_Fe/README new file mode 100644 index 0000000000..4c0228fa0f --- /dev/null +++ b/tests/integrate/101_PW_upf100_uspp_Fe/README @@ -0,0 +1,6 @@ +This test for: +*Fe-bcc +*nspin 2 +*upf100 ultrasoft pseudopotential +*mixing_type broyden +*mixing_beta 0.4 diff --git a/tests/integrate/101_PW_upf100_uspp_Fe/STRU b/tests/integrate/101_PW_upf100_uspp_Fe/STRU new file mode 100644 index 0000000000..933e31e3ad --- /dev/null +++ b/tests/integrate/101_PW_upf100_uspp_Fe/STRU @@ -0,0 +1,14 @@ +ATOMIC_SPECIES +Fe 55.845 fe_pbe_v1.5.uspp.F.UPF + +LATTICE_CONSTANT +6.6 + +ATOMIC_POSITIONS +Direct + +Fe +8 +1 +0 0 0 + diff --git a/tests/integrate/101_PW_upf100_uspp_Fe/jd b/tests/integrate/101_PW_upf100_uspp_Fe/jd new file mode 100644 index 0000000000..7b00e496c9 --- /dev/null +++ b/tests/integrate/101_PW_upf100_uspp_Fe/jd @@ -0,0 +1 @@ +test upf100 uspp, Fe npsin=2, symmetry=off diff --git a/tests/integrate/101_PW_upf100_uspp_Fe/result.ref b/tests/integrate/101_PW_upf100_uspp_Fe/result.ref new file mode 100644 index 0000000000..54efc166eb --- /dev/null +++ b/tests/integrate/101_PW_upf100_uspp_Fe/result.ref @@ -0,0 +1,5 @@ +etotref -3036.5776207403391709 +etotperatomref -3036.5776207403 +totalforceref 0.000000 +totalstressref 156945.726053 +totaltimeref 1.51 diff --git a/tests/integrate/CASES_CPU.txt b/tests/integrate/CASES_CPU.txt index 538f5e3bb8..ba40c8efd6 100644 --- a/tests/integrate/CASES_CPU.txt +++ b/tests/integrate/CASES_CPU.txt @@ -9,6 +9,7 @@ 101_PW_lps8_pseudopots 101_PW_OU_pseudopots 101_PW_upf100_Al_pseudopots +101_PW_upf100_uspp_Fe 101_PW_upf201_Al_pseudopots 101_PW_upf201_Eu_pseudopots 101_PW_upf201_blps_pseudopots