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Dear all,</div>
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I am getting a segmentation fault error when using DFT+U calculations as below.</div>
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[n3511-027:2614825] 127 more processes have sent help message help-mpi-btl-openib.txt / error in device init</div>
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[n3511-027:2614825] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages</div>
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[n3511-027:2614833:0:2614833] Caught signal 11 (Segmentation fault: address not mapped to object at address 0xffffffff80a1adb8)</div>
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==== backtrace (tid:2614833) ====</div>
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0 /lib64/libucs.so.0(ucs_handle_error+0x2dc) [0x14bef008cedc]</div>
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1 /lib64/libucs.so.0(+0x2b0bc) [0x14bef008d0bc]</div>
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2 /lib64/libucs.so.0(+0x2b28a) [0x14bef008d28a]</div>
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3 /home/fs71766/waldhoer02/data/tools/vsc5/base_libs/install/openmpi-4.1.1/lib/libmpi.so.40(MPI_Bcast+0x58) [0x14bf04d4e598]</div>
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4 /gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_blacs_openmpi_lp64.so.2(MKLMPI_Bcast+0xdd) [0x14bf0c5a6dfd]</div>
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5 /gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(PB_CpgemmMPI+0x1097) [0x14bf0c1bbad7]</div>
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6 /gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(pdgemm_+0xda7) [0x14bf0c21ff07]</div>
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7 /gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(pdlaed1_+0x7cd) [0x14bf0bcc6dbd]</div>
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8 /gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(pdlaed0_+0x9a1) [0x14bf0bcc6551]</div>
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9 /gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(pdstedc_+0x639) [0x14bf0bcd0f19]</div>
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10 /gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(mkl_pzheevd0_+0xf99) [0x14bf0bf377c9]</div>
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11 /gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(mkl_pzheevdm_+0xb99) [0x14bf0bf36379]</div>
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12 /gpfs/opt/sw/vsc4/VSC/x86_64/glibc-2.17/skylake/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so.2(pzheevd_+0x3ca) [0x14bf0bf3553a]</div>
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13 pw.x() [0xbb9d5a]</div>
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14 pw.x() [0xb9bb82]</div>
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15 pw.x() [0x71de4b]</div>
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16 pw.x() [0x5a03a9]</div>
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17 pw.x() [0x5a47c4]</div>
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18 pw.x() [0x412a44]</div>
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19 pw.x() [0x41caf9]</div>
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20 pw.x() [0x4f955b]</div>
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21 pw.x() [0x40688c]</div>
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22 pw.x() [0x4065cd]</div>
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23 /lib64/libc.so.6(__libc_start_main+0xe5) [0x14bf033d8d85]</div>
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24 pw.x() [0x40660e]</div>
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=================================</div>
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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.</div>
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Backtrace for this error:</div>
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#0 0x14bf033ecb4f in ???</div>
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#1 0x14bf04d4e598 in ompi_comm_invalid</div>
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at ../../../../ompi/communicator/communicator.h:341</div>
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#2 0x14bf04d4e598 in PMPI_Bcast</div>
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at /home/fs71766/waldhoer02/data/tools/vsc5/base_libs/build/openmpi-4.1.1/ompi/mpi/c/profile/pbcast.c:72</div>
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#3 0x14bf0c5a6dfc in ???</div>
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#4 0x14bf0c1bbad6 in ???</div>
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#5 0x14bf0c21ff06 in ???</div>
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#6 0x14bf0bcc6dbc in ???</div>
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#7 0x14bf0bcc6550 in ???</div>
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#8 0x14bf0bcd0f18 in ???</div>
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#9 0x14bf0bf377c8 in ???</div>
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#10 0x14bf0bf36378 in ???</div>
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#11 0x14bf0bf35539 in ???</div>
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#12 0xbb9d59 in __zhpev_module_MOD_pzheevd_drv</div>
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at /home/fs71287/gentles/tools/sc-qe-7.3/LAXlib/zhpev_drv.f90:1562</div>
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#13 0xb9bb81 in laxlib_pcdiaghg_</div>
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at /home/fs71287/gentles/tools/sc-qe-7.3/LAXlib/cdiaghg.f90:587</div>
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#14 0x71de4a in pcegterg_</div>
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at /home/fs71287/gentles/tools/sc-qe-7.3/KS_Solvers/Davidson/cegterg.f90:944</div>
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#15 0x5a03a8 in diag_bands_k</div>
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at /home/fs71287/gentles/tools/sc-qe-7.3/PW/src/c_bands.f90:1030</div>
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#16 0x5a03a8 in diag_bands_</div>
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at /home/fs71287/gentles/tools/sc-qe-7.3/PW/src/c_bands.f90:322</div>
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#17 0x5a47c3 in c_bands_</div>
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at /home/fs71287/gentles/tools/sc-qe-7.3/PW/src/c_bands.f90:132</div>
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#18 0x412a43 in electrons_scf_</div>
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at /home/fs71287/gentles/tools/sc-qe-7.3/PW/src/electrons.f90:689</div>
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#19 0x41caf8 in electrons_</div>
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at /home/fs71287/gentles/tools/sc-qe-7.3/PW/src/electrons.f90:192</div>
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#20 0x4f955a in run_pwscf_</div>
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at /home/fs71287/gentles/tools/sc-qe-7.3/PW/src/run_pwscf.f90:189</div>
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#21 0x40688b in pwscf</div>
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at /home/fs71287/gentles/tools/sc-qe-7.3/PW/src/pwscf.f90:85</div>
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#22 0x4065cc in main</div>
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at /home/fs71287/gentles/tools/sc-qe-7.3/PW/src/pwscf.f90:40</div>
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<br>
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I have been using 128 atom supercells with DFT+U calculations, Using InGaAsSb. The version is qe-7.3. I have seen a few previous versions having similar problems, but I am not sure if their fixes will be a appropriate given the changes in the DFT+U codes. It
seems to be a problem with loading the environment. I am using supercomputers with 128 processors. The input file is:</div>
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<br>
</div>
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&CONTROL</div>
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calculation = 'vc-relax',</div>
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disk_io = 'low',</div>
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etot_conv_thr = 1d-05,</div>
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forc_conv_thr = 0.001,</div>
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outdir = './tmp_In0.0Ga1.0As0.75Sb0.25_4x4x4',</div>
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prefix = 'In0.0Ga1.0As0.75Sb0.25_4x4x4',</div>
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pseudo_dir = '/home/fs71287/gentles/data/pseudos/',</div>
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restart_mode = 'from_scratch',</div>
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verbosity = 'low',</div>
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/</div>
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&SYSTEM</div>
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celldm(1) = 43.6265,</div>
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degauss = 0.0001,</div>
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ecutwfc = 100,</div>
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ibrav = 2,</div>
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lspinorb = .TRUE.,</div>
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nat = 128,</div>
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nbnd = 1792,</div>
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noncolin = .TRUE.,</div>
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ntyp = 20,</div>
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occupations = 'smearing',</div>
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/</div>
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&ELECTRONS</div>
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conv_thr = 1d-05,</div>
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mixing_beta = 0.65,</div>
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/</div>
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&IONS</div>
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/</div>
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&CELL</div>
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cell_dofree = 'ibrav',</div>
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/</div>
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ATOMIC_SPECIES</div>
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As1 74.9216 As.pbe.NC-FR.standard.v0.4.UPF</div>
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As0 74.9216 As.pbe.NC-FR.standard.v0.4.UPF</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As2 74.9216 As.pbe.NC-FR.standard.v0.4.UPF</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As3 74.9216 As.pbe.NC-FR.standard.v0.4.UPF</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 74.9216 As.pbe.NC-FR.standard.v0.4.UPF</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga1 69.7230 Ga.pbe.NC-FR.standard.v0.4.UPF</div>
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Ga0 69.7230 Ga.pbe.NC-FR.standard.v0.4.UPF</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga2 69.7230 Ga.pbe.NC-FR.standard.v0.4.UPF</div>
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Ga3 69.7230 Ga.pbe.NC-FR.standard.v0.4.UPF</div>
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Ga4 69.7230 Ga.pbe.NC-FR.standard.v0.4.UPF</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
In1 114.8180 In.pbe.NC-FR.standard.v0.4.UPF</div>
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In0 114.8180 In.pbe.NC-FR.standard.v0.4.UPF</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
In2 114.8180 In.pbe.NC-FR.standard.v0.4.UPF</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
In3 114.8180 In.pbe.NC-FR.standard.v0.4.UPF</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
In4 114.8180 In.pbe.NC-FR.standard.v0.4.UPF</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Sb1 121.7600 Sb.pbe.NC-FR.standard.v0.4.UPF</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Sb0 121.7600 Sb.pbe.NC-FR.standard.v0.4.UPF</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Sb2 121.7600 Sb.pbe.NC-FR.standard.v0.4.UPF</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Sb3 121.7600 Sb.pbe.NC-FR.standard.v0.4.UPF</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Sb4 121.7600 Sb.pbe.NC-FR.standard.v0.4.UPF</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
ATOMIC_POSITIONS crystal</div>
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Ga4 0.000000 0.000000 0.000000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.062500 0.062500 0.062500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga3 0.000000 0.000000 0.250000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.062500 0.062500 0.312500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga4 0.000000 0.000000 0.500000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.062500 0.062500 0.562500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga4 0.000000 0.000000 0.750000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.062500 0.062500 0.812500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga4 0.000000 0.250000 0.000000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.062500 0.312500 0.062500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga4 0.000000 0.250000 0.250000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.062500 0.312500 0.312500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga2 0.000000 0.250000 0.500000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Sb4 0.062500 0.312500 0.562500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga2 0.000000 0.250000 0.750000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.062500 0.312500 0.812500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga4 0.000000 0.500000 0.000000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.062500 0.562500 0.062500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga4 0.000000 0.500000 0.250000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.062500 0.562500 0.312500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga1 0.000000 0.500000 0.500000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Sb4 0.062500 0.562500 0.562500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga3 0.000000 0.500000 0.750000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.062500 0.562500 0.812500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga4 0.000000 0.750000 0.000000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.062500 0.812500 0.062500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga2 0.000000 0.750000 0.250000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Sb4 0.062500 0.812500 0.312500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga2 0.000000 0.750000 0.500000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.062500 0.812500 0.562500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga4 0.000000 0.750000 0.750000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.062500 0.812500 0.812500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga4 0.250000 0.000000 0.000000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.312500 0.062500 0.062500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga3 0.250000 0.000000 0.250000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.312500 0.062500 0.312500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga4 0.250000 0.000000 0.500000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.312500 0.062500 0.562500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga4 0.250000 0.000000 0.750000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.312500 0.062500 0.812500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga3 0.250000 0.250000 0.000000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.312500 0.312500 0.062500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga4 0.250000 0.250000 0.250000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.312500 0.312500 0.312500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga2 0.250000 0.250000 0.500000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Sb4 0.312500 0.312500 0.562500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga2 0.250000 0.250000 0.750000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Sb4 0.312500 0.312500 0.812500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga4 0.250000 0.500000 0.000000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.312500 0.562500 0.062500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga4 0.250000 0.500000 0.250000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.312500 0.562500 0.312500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga1 0.250000 0.500000 0.500000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Sb4 0.312500 0.562500 0.562500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga2 0.250000 0.500000 0.750000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.312500 0.562500 0.812500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga4 0.250000 0.750000 0.000000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.312500 0.812500 0.062500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga2 0.250000 0.750000 0.250000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Sb4 0.312500 0.812500 0.312500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga2 0.250000 0.750000 0.500000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.312500 0.812500 0.562500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga4 0.250000 0.750000 0.750000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.312500 0.812500 0.812500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga4 0.500000 0.000000 0.000000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.562500 0.062500 0.062500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga3 0.500000 0.000000 0.250000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.562500 0.062500 0.312500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga4 0.500000 0.000000 0.500000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.562500 0.062500 0.562500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga4 0.500000 0.000000 0.750000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.562500 0.062500 0.812500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga3 0.500000 0.250000 0.000000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.562500 0.312500 0.062500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga4 0.500000 0.250000 0.250000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.562500 0.312500 0.312500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga2 0.500000 0.250000 0.500000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Sb4 0.562500 0.312500 0.562500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga1 0.500000 0.250000 0.750000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Sb4 0.562500 0.312500 0.812500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga4 0.500000 0.500000 0.000000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.562500 0.562500 0.062500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga3 0.500000 0.500000 0.250000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Sb4 0.562500 0.562500 0.312500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga0 0.500000 0.500000 0.500000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Sb4 0.562500 0.562500 0.562500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga2 0.500000 0.500000 0.750000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.562500 0.562500 0.812500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga4 0.500000 0.750000 0.000000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.562500 0.812500 0.062500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga1 0.500000 0.750000 0.250000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Sb4 0.562500 0.812500 0.312500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga2 0.500000 0.750000 0.500000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.562500 0.812500 0.562500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga4 0.500000 0.750000 0.750000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.562500 0.812500 0.812500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga4 0.750000 0.000000 0.000000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.812500 0.062500 0.062500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga3 0.750000 0.000000 0.250000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.812500 0.062500 0.312500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga4 0.750000 0.000000 0.500000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.812500 0.062500 0.562500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga4 0.750000 0.000000 0.750000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.812500 0.062500 0.812500</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ga3 0.750000 0.250000 0.000000</div>
<div style="text-align: left; text-indent: 0px; margin: 0px; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
As4 0.812500 0.312500 0.062500</div>
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Ga4 0.750000 0.250000 0.250000</div>
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As4 0.812500 0.312500 0.312500</div>
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Ga2 0.750000 0.250000 0.500000</div>
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Sb4 0.812500 0.312500 0.562500</div>
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Ga1 0.750000 0.250000 0.750000</div>
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Sb4 0.812500 0.312500 0.812500</div>
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Ga4 0.750000 0.500000 0.000000</div>
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As4 0.812500 0.562500 0.062500</div>
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Ga3 0.750000 0.500000 0.250000</div>
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As4 0.812500 0.562500 0.312500</div>
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Ga1 0.750000 0.500000 0.500000</div>
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Sb4 0.812500 0.562500 0.562500</div>
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Ga2 0.750000 0.500000 0.750000</div>
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As4 0.812500 0.562500 0.812500</div>
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Ga4 0.750000 0.750000 0.000000</div>
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As4 0.812500 0.812500 0.062500</div>
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Ga2 0.750000 0.750000 0.250000</div>
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Sb4 0.812500 0.812500 0.312500</div>
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Ga2 0.750000 0.750000 0.500000</div>
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As4 0.812500 0.812500 0.562500</div>
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Ga4 0.750000 0.750000 0.750000</div>
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As4 0.812500 0.812500 0.812500</div>
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K_POINTS automatic</div>
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3 3 3 0 0 0</div>
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HUBBARD (atomic)</div>
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U In0-5p -2.24</div>
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U Ga0-4p -2.04</div>
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U As0-4p 4.02</div>
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U Sb0-5p 4.43</div>
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U In1-5p -2.2575000000000003</div>
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U Ga1-4p -2.39</div>
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U As1-4p 4.5424999999999995</div>
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U Sb1-5p 4.7825</div>
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U In2-5p -2.2750000000000004</div>
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U Ga2-4p -2.74</div>
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U As2-4p 5.0649999999999995</div>
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U Sb2-5p 5.135</div>
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U In3-5p -2.2925</div>
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U Ga3-4p -3.09</div>
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U As3-4p 5.5875</div>
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U Sb3-5p 5.4875</div>
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U In4-5p -2.31</div>
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U Ga4-4p -3.44</div>
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U As4-4p 6.11</div>
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U Sb4-5p 5.84</div>
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The output file gets through several optimisation steps and then stalls at an scf iteration, as below:</div>
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Number of occupied Hubbard levels = 615.3045</div>
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total cpu time spent up to now is 166039.0 secs</div>
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total energy = -22879.33720322 Ry</div>
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estimated scf accuracy < 0.00963404 Ry</div>
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iteration # 2 ecut= 100.00 Ry beta= 0.65</div>
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Davidson diagonalization with overlap</div>
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ethr = 5.38E-07, avg # of iterations = 6.0</div>
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total cpu time spent up to now is 172245.2 secs</div>
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total energy = -22879.33685019 Ry</div>
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estimated scf accuracy < 0.03584310 Ry</div>
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iteration # 3 ecut= 100.00 Ry beta= 0.65</div>
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Davidson diagonalization with overlap</div>
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I am relatively confident that this isn't a problem with the memory of the computer being overcome. I get problems on smaller cells and bands calculations. Any help is appreciated. </div>
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With kind regards, I am</div>
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Angus Gentles</div>
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ams-OSRAM</div>
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Intitute of Microelectronics, TU Wien</div>
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