diff --git a/dft/1856/phonon/d002/forces.npy b/dft/1856/phonon/d002/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..7204828ad5162bbb2bb6b8983f107f626e4a1243 --- /dev/null +++ b/dft/1856/phonon/d002/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1a7335d7106475a935bb5c04775518f728c02f46085c5d0c66d0168247c9ae22 +size 1088 diff --git a/dft/1856/phonon/d002/scf.out.gz b/dft/1856/phonon/d002/scf.out.gz index 2e32b70ed783dd36d9cea6c5d0d6f8f6df3b41fa..cd4be480e8513405ea91f567f28b7e75e1c3e7cc 100644 --- a/dft/1856/phonon/d002/scf.out.gz +++ b/dft/1856/phonon/d002/scf.out.gz @@ -1,3 +1,3 @@ version https://git-lfs.github.com/spec/v1 -oid sha256:2cfe69bee08d975cdb99d29cb0d1ae05fae3ab083284eaa0c93e5d3fe983b460 -size 2931 +oid sha256:ed13e578e24b6c93c733a9e65de471b0ff351e191c82de1fcfea865ac8dd5373 +size 12979 diff --git a/dft/1856/phonon/d003/forces.npy b/dft/1856/phonon/d003/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..df74a01cb828062e03582164b847e0a52005a6c6 --- /dev/null +++ b/dft/1856/phonon/d003/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f4358f53046d173999edeb9527fcf801afd7d3bc286c109f59c9a9610db0f55d +size 1088 diff --git a/dft/1856/phonon/d003/scf.in b/dft/1856/phonon/d003/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..6df3dfe981573105bb4f734f62b01e2d883895f0 --- /dev/null +++ b/dft/1856/phonon/d003/scf.in @@ -0,0 +1,88 @@ +&CONTROL + calculation = 'scf' + tstress = .false. + tprnfor = .true. + outdir = '/opt/dft/jobs/1856/phonon/d003/tmp' + prefix = 'scf' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 4 + nat = 40 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-10 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Sr 87.62 Sr_pbe_v1.uspp.F.UPF +Ca 40.078 Ca_pbe_v1.uspp.F.UPF +Cd 112.414 Cd.pbe-dn-rrkjus_psl.0.3.1.UPF +P 30.973761998 P.pbe-n-rrkjus_psl.1.0.0.UPF + +K_POINTS automatic +3 2 4 0 0 0 + +CELL_PARAMETERS angstrom +8.56849239209021 0.00000000000000 0.00000000000000 +0.00000000000000 16.78923252044744 0.00000000000000 +0.00000000000000 0.00000000000000 7.03293287050372 + +ATOMIC_POSITIONS angstrom +Sr 0.0000000000 11.7451702775 2.9055379597 +Sr 4.2842461960 11.7451702775 2.8955379597 +Sr 2.1421230895 13.4386784550 6.4120029275 +Sr 6.4263692855 13.4386784550 6.4120029275 +Ca 0.0000000000 8.9137996499 5.2021270584 +Ca 4.2842461960 8.9137996499 5.2021270584 +Ca 2.1421230895 16.2700489666 1.6856609722 +Ca 6.4263692855 16.2700489666 1.6856609722 +Cd 0.0000000000 15.1570378874 4.0393233326 +Cd 4.2842461960 15.1570378874 4.0393233326 +Cd 2.1421230895 10.0268118732 0.5228586122 +Cd 6.4263692855 10.0268118732 0.5228586122 +P 0.0000000000 15.8034462033 6.6716035617 +P 4.2842461960 15.8034462033 6.6716035617 +P 2.1421230895 9.3804017699 3.1551380573 +P 6.4263692855 9.3804017699 3.1551380573 +P 0.0000000000 11.3023985522 6.7905739191 +P 4.2842461960 11.3023985522 6.7905739191 +P 2.1421230895 13.8814503363 3.2741085971 +P 6.4263692855 13.8814503363 3.2741085971 +Sr 2.1421230895 3.3505546834 2.8955373607 +Sr 6.4263692855 3.3505546834 2.8955373607 +Sr 0.0000000000 5.0440613265 6.4120037382 +Sr 4.2842461960 5.0440613265 6.4120037382 +Ca 2.1421230895 0.5191847248 5.2021263758 +Ca 6.4263692855 0.5191847248 5.2021263758 +Ca 0.0000000000 7.8754314085 1.6856611008 +Ca 4.2842461960 7.8754314085 1.6856611008 +Cd 2.1421230895 6.7624208822 4.0393238803 +Cd 6.4263692855 6.7624208822 4.0393238803 +Cd 0.0000000000 1.6321938599 0.5228573815 +Cd 4.2842461960 1.6321938599 0.5228573815 +P 2.1421230895 7.4088304331 6.6716041492 +P 6.4263692855 7.4088304331 6.6716041492 +P 0.0000000000 0.9857863428 3.1551384350 +P 4.2842461960 0.9857863428 3.1551384350 +P 2.1421230895 2.9077816904 6.7905746851 +P 6.4263692855 2.9077816904 6.7905746851 +P 0.0000000000 5.4868340872 3.2741085687 +P 4.2842461960 5.4868340872 3.2741085687 + diff --git a/dft/1856/phonon/d003/scf.out.gz b/dft/1856/phonon/d003/scf.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..4ebd1bdcd0ade115573fc30087a034505bd108dc --- /dev/null +++ b/dft/1856/phonon/d003/scf.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0e4b4942884996e8ce9d3da5465860c69e5a0066b53b97a5ec513e3bee9442d4 +size 12314 diff --git a/dft/1856/phonon/d004/forces.npy b/dft/1856/phonon/d004/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..ea2243a501c43b0cfb9f8d74775f8b270963d060 --- /dev/null +++ b/dft/1856/phonon/d004/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4659069cb532bbf93a42a4b1c164f0f7c5890227d5b0aeff42e1cec4136d4151 +size 1088 diff --git a/dft/1856/phonon/d004/scf.in b/dft/1856/phonon/d004/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..fa5f8391fa514e37677c682ad2a2ad6938656cac --- /dev/null +++ b/dft/1856/phonon/d004/scf.in @@ -0,0 +1,88 @@ +&CONTROL + calculation = 'scf' + tstress = .false. + tprnfor = .true. + outdir = '/opt/dft/jobs/1856/phonon/d004/tmp' + prefix = 'scf' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 4 + nat = 40 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-10 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Sr 87.62 Sr_pbe_v1.uspp.F.UPF +Ca 40.078 Ca_pbe_v1.uspp.F.UPF +Cd 112.414 Cd.pbe-dn-rrkjus_psl.0.3.1.UPF +P 30.973761998 P.pbe-n-rrkjus_psl.1.0.0.UPF + +K_POINTS automatic +3 2 4 0 0 0 + +CELL_PARAMETERS angstrom +8.56849239209021 0.00000000000000 0.00000000000000 +0.00000000000000 16.78923252044744 0.00000000000000 +0.00000000000000 0.00000000000000 7.03293287050372 + +ATOMIC_POSITIONS angstrom +Sr 0.0000000000 11.7451702775 2.8855379597 +Sr 4.2842461960 11.7451702775 2.8955379597 +Sr 2.1421230895 13.4386784550 6.4120029275 +Sr 6.4263692855 13.4386784550 6.4120029275 +Ca 0.0000000000 8.9137996499 5.2021270584 +Ca 4.2842461960 8.9137996499 5.2021270584 +Ca 2.1421230895 16.2700489666 1.6856609722 +Ca 6.4263692855 16.2700489666 1.6856609722 +Cd 0.0000000000 15.1570378874 4.0393233326 +Cd 4.2842461960 15.1570378874 4.0393233326 +Cd 2.1421230895 10.0268118732 0.5228586122 +Cd 6.4263692855 10.0268118732 0.5228586122 +P 0.0000000000 15.8034462033 6.6716035617 +P 4.2842461960 15.8034462033 6.6716035617 +P 2.1421230895 9.3804017699 3.1551380573 +P 6.4263692855 9.3804017699 3.1551380573 +P 0.0000000000 11.3023985522 6.7905739191 +P 4.2842461960 11.3023985522 6.7905739191 +P 2.1421230895 13.8814503363 3.2741085971 +P 6.4263692855 13.8814503363 3.2741085971 +Sr 2.1421230895 3.3505546834 2.8955373607 +Sr 6.4263692855 3.3505546834 2.8955373607 +Sr 0.0000000000 5.0440613265 6.4120037382 +Sr 4.2842461960 5.0440613265 6.4120037382 +Ca 2.1421230895 0.5191847248 5.2021263758 +Ca 6.4263692855 0.5191847248 5.2021263758 +Ca 0.0000000000 7.8754314085 1.6856611008 +Ca 4.2842461960 7.8754314085 1.6856611008 +Cd 2.1421230895 6.7624208822 4.0393238803 +Cd 6.4263692855 6.7624208822 4.0393238803 +Cd 0.0000000000 1.6321938599 0.5228573815 +Cd 4.2842461960 1.6321938599 0.5228573815 +P 2.1421230895 7.4088304331 6.6716041492 +P 6.4263692855 7.4088304331 6.6716041492 +P 0.0000000000 0.9857863428 3.1551384350 +P 4.2842461960 0.9857863428 3.1551384350 +P 2.1421230895 2.9077816904 6.7905746851 +P 6.4263692855 2.9077816904 6.7905746851 +P 0.0000000000 5.4868340872 3.2741085687 +P 4.2842461960 5.4868340872 3.2741085687 + diff --git a/dft/1856/phonon/d004/scf.out.gz b/dft/1856/phonon/d004/scf.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..7d59900577fdbad1462e45bc57bcaba8861f91a9 --- /dev/null +++ b/dft/1856/phonon/d004/scf.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e5fdac9fc86e904938756b2ddfea97b4c0953a63a6ae16ad183543daf8b71c02 +size 12262 diff --git a/dft/1856/phonon/d005/forces.npy b/dft/1856/phonon/d005/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..358893c06deeff094ce6c2c0d3c01e48ff40322e --- /dev/null +++ b/dft/1856/phonon/d005/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:143b5f1ba7c2d8ec631a6db1229958ad5d0827ec00f808126cd4cea6136d7707 +size 1088 diff --git a/dft/1856/phonon/d005/scf.in b/dft/1856/phonon/d005/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..7f5859dfaaac6383f4faa6e66414c2437a703dd6 --- /dev/null +++ b/dft/1856/phonon/d005/scf.in @@ -0,0 +1,88 @@ +&CONTROL + calculation = 'scf' + tstress = .false. + tprnfor = .true. + outdir = '/opt/dft/jobs/1856/phonon/d005/tmp' + prefix = 'scf' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 4 + nat = 40 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-10 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Sr 87.62 Sr_pbe_v1.uspp.F.UPF +Ca 40.078 Ca_pbe_v1.uspp.F.UPF +Cd 112.414 Cd.pbe-dn-rrkjus_psl.0.3.1.UPF +P 30.973761998 P.pbe-n-rrkjus_psl.1.0.0.UPF + +K_POINTS automatic +3 2 4 0 0 0 + +CELL_PARAMETERS angstrom +8.56849239209021 0.00000000000000 0.00000000000000 +0.00000000000000 16.78923252044744 0.00000000000000 +0.00000000000000 0.00000000000000 7.03293287050372 + +ATOMIC_POSITIONS angstrom +Sr 0.0000000000 11.7451702775 2.8955379597 +Sr 4.2842461960 11.7451702775 2.8955379597 +Sr 2.1421230895 13.4386784550 6.4120029275 +Sr 6.4263692855 13.4386784550 6.4120029275 +Ca 0.0045457799 8.9227067193 5.2021270584 +Ca 4.2842461960 8.9137996499 5.2021270584 +Ca 2.1421230895 16.2700489666 1.6856609722 +Ca 6.4263692855 16.2700489666 1.6856609722 +Cd 0.0000000000 15.1570378874 4.0393233326 +Cd 4.2842461960 15.1570378874 4.0393233326 +Cd 2.1421230895 10.0268118732 0.5228586122 +Cd 6.4263692855 10.0268118732 0.5228586122 +P 0.0000000000 15.8034462033 6.6716035617 +P 4.2842461960 15.8034462033 6.6716035617 +P 2.1421230895 9.3804017699 3.1551380573 +P 6.4263692855 9.3804017699 3.1551380573 +P 0.0000000000 11.3023985522 6.7905739191 +P 4.2842461960 11.3023985522 6.7905739191 +P 2.1421230895 13.8814503363 3.2741085971 +P 6.4263692855 13.8814503363 3.2741085971 +Sr 2.1421230895 3.3505546834 2.8955373607 +Sr 6.4263692855 3.3505546834 2.8955373607 +Sr 0.0000000000 5.0440613265 6.4120037382 +Sr 4.2842461960 5.0440613265 6.4120037382 +Ca 2.1421230895 0.5191847248 5.2021263758 +Ca 6.4263692855 0.5191847248 5.2021263758 +Ca 0.0000000000 7.8754314085 1.6856611008 +Ca 4.2842461960 7.8754314085 1.6856611008 +Cd 2.1421230895 6.7624208822 4.0393238803 +Cd 6.4263692855 6.7624208822 4.0393238803 +Cd 0.0000000000 1.6321938599 0.5228573815 +Cd 4.2842461960 1.6321938599 0.5228573815 +P 2.1421230895 7.4088304331 6.6716041492 +P 6.4263692855 7.4088304331 6.6716041492 +P 0.0000000000 0.9857863428 3.1551384350 +P 4.2842461960 0.9857863428 3.1551384350 +P 2.1421230895 2.9077816904 6.7905746851 +P 6.4263692855 2.9077816904 6.7905746851 +P 0.0000000000 5.4868340872 3.2741085687 +P 4.2842461960 5.4868340872 3.2741085687 + diff --git a/dft/1856/phonon/d005/scf.out.gz b/dft/1856/phonon/d005/scf.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..07be532d40826f02fdfc14d3f1abf9145cc5f8be --- /dev/null +++ b/dft/1856/phonon/d005/scf.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5cbf84067ef798dc6380d623581705588488f97b347ae2d763b1efb0a00effb3 +size 12846 diff --git a/dft/1856/phonon/d006/forces.npy b/dft/1856/phonon/d006/forces.npy new file mode 100644 index 0000000000000000000000000000000000000000..2e6d70011443aae84f5d1168c493c6240a0142b5 --- /dev/null +++ b/dft/1856/phonon/d006/forces.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3d7b313cff2dc1a73a90524f7a4ce3dd3d4478b6e20272cfcbc2b65c6679b21a +size 1088 diff --git a/dft/1856/phonon/d006/scf.in b/dft/1856/phonon/d006/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..6e8303e2a98337fc8bad76004c4da5cd7f39c677 --- /dev/null +++ b/dft/1856/phonon/d006/scf.in @@ -0,0 +1,88 @@ +&CONTROL + calculation = 'scf' + tstress = .false. + tprnfor = .true. + outdir = '/opt/dft/jobs/1856/phonon/d006/tmp' + prefix = 'scf' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 4 + nat = 40 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-10 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Sr 87.62 Sr_pbe_v1.uspp.F.UPF +Ca 40.078 Ca_pbe_v1.uspp.F.UPF +Cd 112.414 Cd.pbe-dn-rrkjus_psl.0.3.1.UPF +P 30.973761998 P.pbe-n-rrkjus_psl.1.0.0.UPF + +K_POINTS automatic +3 2 4 0 0 0 + +CELL_PARAMETERS angstrom +8.56849239209021 0.00000000000000 0.00000000000000 +0.00000000000000 16.78923252044744 0.00000000000000 +0.00000000000000 0.00000000000000 7.03293287050372 + +ATOMIC_POSITIONS angstrom +Sr 0.0000000000 11.7451702775 2.8955379597 +Sr 4.2842461960 11.7451702775 2.8955379597 +Sr 2.1421230895 13.4386784550 6.4120029275 +Sr 6.4263692855 13.4386784550 6.4120029275 +Ca -0.0045457799 8.9048925805 5.2021270584 +Ca 4.2842461960 8.9137996499 5.2021270584 +Ca 2.1421230895 16.2700489666 1.6856609722 +Ca 6.4263692855 16.2700489666 1.6856609722 +Cd 0.0000000000 15.1570378874 4.0393233326 +Cd 4.2842461960 15.1570378874 4.0393233326 +Cd 2.1421230895 10.0268118732 0.5228586122 +Cd 6.4263692855 10.0268118732 0.5228586122 +P 0.0000000000 15.8034462033 6.6716035617 +P 4.2842461960 15.8034462033 6.6716035617 +P 2.1421230895 9.3804017699 3.1551380573 +P 6.4263692855 9.3804017699 3.1551380573 +P 0.0000000000 11.3023985522 6.7905739191 +P 4.2842461960 11.3023985522 6.7905739191 +P 2.1421230895 13.8814503363 3.2741085971 +P 6.4263692855 13.8814503363 3.2741085971 +Sr 2.1421230895 3.3505546834 2.8955373607 +Sr 6.4263692855 3.3505546834 2.8955373607 +Sr 0.0000000000 5.0440613265 6.4120037382 +Sr 4.2842461960 5.0440613265 6.4120037382 +Ca 2.1421230895 0.5191847248 5.2021263758 +Ca 6.4263692855 0.5191847248 5.2021263758 +Ca 0.0000000000 7.8754314085 1.6856611008 +Ca 4.2842461960 7.8754314085 1.6856611008 +Cd 2.1421230895 6.7624208822 4.0393238803 +Cd 6.4263692855 6.7624208822 4.0393238803 +Cd 0.0000000000 1.6321938599 0.5228573815 +Cd 4.2842461960 1.6321938599 0.5228573815 +P 2.1421230895 7.4088304331 6.6716041492 +P 6.4263692855 7.4088304331 6.6716041492 +P 0.0000000000 0.9857863428 3.1551384350 +P 4.2842461960 0.9857863428 3.1551384350 +P 2.1421230895 2.9077816904 6.7905746851 +P 6.4263692855 2.9077816904 6.7905746851 +P 0.0000000000 5.4868340872 3.2741085687 +P 4.2842461960 5.4868340872 3.2741085687 + diff --git a/dft/1856/phonon/d006/scf.out.gz b/dft/1856/phonon/d006/scf.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..eb99ba99720e3d963d11a2902f65fc0982b280f9 --- /dev/null +++ b/dft/1856/phonon/d006/scf.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a9a0fe48f163c133a7a0c59e0a674dc2533f984f990a361b67259875374e0cc0 +size 12879 diff --git a/dft/1856/phonon/d007/scf.in b/dft/1856/phonon/d007/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..87d6e82c4be971aed620042d2bfabf261f418a6e --- /dev/null +++ b/dft/1856/phonon/d007/scf.in @@ -0,0 +1,88 @@ +&CONTROL + calculation = 'scf' + tstress = .false. + tprnfor = .true. + outdir = '/opt/dft/jobs/1856/phonon/d007/tmp' + prefix = 'scf' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 4 + nat = 40 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-10 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Sr 87.62 Sr_pbe_v1.uspp.F.UPF +Ca 40.078 Ca_pbe_v1.uspp.F.UPF +Cd 112.414 Cd.pbe-dn-rrkjus_psl.0.3.1.UPF +P 30.973761998 P.pbe-n-rrkjus_psl.1.0.0.UPF + +K_POINTS automatic +3 2 4 0 0 0 + +CELL_PARAMETERS angstrom +8.56849239209021 0.00000000000000 0.00000000000000 +0.00000000000000 16.78923252044744 0.00000000000000 +0.00000000000000 0.00000000000000 7.03293287050372 + +ATOMIC_POSITIONS angstrom +Sr 0.0000000000 11.7451702775 2.8955379597 +Sr 4.2842461960 11.7451702775 2.8955379597 +Sr 2.1421230895 13.4386784550 6.4120029275 +Sr 6.4263692855 13.4386784550 6.4120029275 +Ca 0.0000000000 8.9137996499 5.2121270584 +Ca 4.2842461960 8.9137996499 5.2021270584 +Ca 2.1421230895 16.2700489666 1.6856609722 +Ca 6.4263692855 16.2700489666 1.6856609722 +Cd 0.0000000000 15.1570378874 4.0393233326 +Cd 4.2842461960 15.1570378874 4.0393233326 +Cd 2.1421230895 10.0268118732 0.5228586122 +Cd 6.4263692855 10.0268118732 0.5228586122 +P 0.0000000000 15.8034462033 6.6716035617 +P 4.2842461960 15.8034462033 6.6716035617 +P 2.1421230895 9.3804017699 3.1551380573 +P 6.4263692855 9.3804017699 3.1551380573 +P 0.0000000000 11.3023985522 6.7905739191 +P 4.2842461960 11.3023985522 6.7905739191 +P 2.1421230895 13.8814503363 3.2741085971 +P 6.4263692855 13.8814503363 3.2741085971 +Sr 2.1421230895 3.3505546834 2.8955373607 +Sr 6.4263692855 3.3505546834 2.8955373607 +Sr 0.0000000000 5.0440613265 6.4120037382 +Sr 4.2842461960 5.0440613265 6.4120037382 +Ca 2.1421230895 0.5191847248 5.2021263758 +Ca 6.4263692855 0.5191847248 5.2021263758 +Ca 0.0000000000 7.8754314085 1.6856611008 +Ca 4.2842461960 7.8754314085 1.6856611008 +Cd 2.1421230895 6.7624208822 4.0393238803 +Cd 6.4263692855 6.7624208822 4.0393238803 +Cd 0.0000000000 1.6321938599 0.5228573815 +Cd 4.2842461960 1.6321938599 0.5228573815 +P 2.1421230895 7.4088304331 6.6716041492 +P 6.4263692855 7.4088304331 6.6716041492 +P 0.0000000000 0.9857863428 3.1551384350 +P 4.2842461960 0.9857863428 3.1551384350 +P 2.1421230895 2.9077816904 6.7905746851 +P 6.4263692855 2.9077816904 6.7905746851 +P 0.0000000000 5.4868340872 3.2741085687 +P 4.2842461960 5.4868340872 3.2741085687 + diff --git a/dft/1856/phonon/d007/scf.out.gz b/dft/1856/phonon/d007/scf.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..7a3ba1590d3e0466ff1544dc16212fb459c15f83 --- /dev/null +++ b/dft/1856/phonon/d007/scf.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9630c02ed0abb4475b0c0b449465b6fca7f89894696fa48e4ef496bb92fc9602 +size 2980 diff --git a/dft/2571/props/elastic/e0m.in b/dft/2571/props/elastic/e0m.in new file mode 100644 index 0000000000000000000000000000000000000000..e0e5e3ac09b82b9ed4171614666d59cc0db8cd71 --- /dev/null +++ b/dft/2571/props/elastic/e0m.in @@ -0,0 +1,59 @@ +&CONTROL + calculation = 'relax' + nstep = 60 + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/2571/props/elastic/tmp' + prefix = 'p' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 4 + nat = 10 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-08 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Ba 137.327 Ba.pbe-spn-kjpaw_psl.1.0.0.UPF +Cd 112.414 Cd.pbe-dn-rrkjus_psl.0.3.1.UPF +Ge 72.63 ge_pbe_v1.4.uspp.F.UPF +Pd 106.42 Pd_ONCV_PBE-1.0.oncvpsp.upf + +K_POINTS automatic +5 5 2 0 0 0 + +CELL_PARAMETERS angstrom +4.62505384836000 0.00000000000000 0.00000000000000 +0.00000000000000 4.67177156400000 0.00000000000000 +0.00000000000000 0.00000000000000 10.56813422900000 + +ATOMIC_POSITIONS angstrom +Ba 2.3125269240 0.0000000000 8.0405077168 +Ba 0.0000000000 2.3358857818 2.5276265125 +Cd 2.3125269240 2.3358857818 5.2840671147 +Cd 0.0000000000 0.0000000000 5.2840671147 +Ge 2.3125269240 0.0000000000 1.0530275172 +Ge 0.0000000000 2.3358857818 9.5151067121 +Pd 2.3125269240 2.3358857818 0.0000000000 +Pd 0.0000000000 0.0000000000 0.0000000000 +Pd 2.3125269240 0.0000000000 3.6020802805 +Pd 0.0000000000 2.3358857818 6.9660539488 + diff --git a/dft/2571/props/elastic/e0m.json b/dft/2571/props/elastic/e0m.json new file mode 100644 index 0000000000000000000000000000000000000000..7c9f669eebf5336ef5882bda9a30cabec3d9d5a1 --- /dev/null +++ b/dft/2571/props/elastic/e0m.json @@ -0,0 +1 @@ +[-0.004490708895940518, 0.0003213551653198081, -0.006693369014804003, -0.0, -0.0, -0.0] \ No newline at end of file diff --git a/dft/2571/props/elastic/e0m.out.gz b/dft/2571/props/elastic/e0m.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..dd1870c5b7e68460ab5a3e72d4495a3a5e03f669 --- /dev/null +++ b/dft/2571/props/elastic/e0m.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:761238803fb56fe009f3bd92a82dad2c6da5c4d8258caf317dc9c8ce350c9507 +size 50792 diff --git a/dft/2571/props/elastic/e0p.in b/dft/2571/props/elastic/e0p.in new file mode 100644 index 0000000000000000000000000000000000000000..b7aff1e02c3abee533ad32084ab72992c13729d5 --- /dev/null +++ b/dft/2571/props/elastic/e0p.in @@ -0,0 +1,59 @@ +&CONTROL + calculation = 'relax' + nstep = 60 + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/2571/props/elastic/tmp' + prefix = 'p' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 4 + nat = 10 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-08 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Ba 137.327 Ba.pbe-spn-kjpaw_psl.1.0.0.UPF +Cd 112.414 Cd.pbe-dn-rrkjus_psl.0.3.1.UPF +Ge 72.63 ge_pbe_v1.4.uspp.F.UPF +Pd 106.42 Pd_ONCV_PBE-1.0.oncvpsp.upf + +K_POINTS automatic +5 5 2 0 0 0 + +CELL_PARAMETERS angstrom +4.71848927964000 0.00000000000000 0.00000000000000 +0.00000000000000 4.67177156400000 0.00000000000000 +0.00000000000000 0.00000000000000 10.56813422900000 + +ATOMIC_POSITIONS angstrom +Ba 2.3592446396 0.0000000000 8.0405077168 +Ba 0.0000000000 2.3358857818 2.5276265125 +Cd 2.3592446396 2.3358857818 5.2840671147 +Cd 0.0000000000 0.0000000000 5.2840671147 +Ge 2.3592446396 0.0000000000 1.0530275172 +Ge 0.0000000000 2.3358857818 9.5151067121 +Pd 2.3592446396 2.3358857818 0.0000000000 +Pd 0.0000000000 0.0000000000 0.0000000000 +Pd 2.3592446396 0.0000000000 3.6020802805 +Pd 0.0000000000 2.3358857818 6.9660539488 + diff --git a/dft/2571/props/elastic/e0p.json b/dft/2571/props/elastic/e0p.json new file mode 100644 index 0000000000000000000000000000000000000000..783b64d385e4c7358973e2639590ceae3ba62054 --- /dev/null +++ b/dft/2571/props/elastic/e0p.json @@ -0,0 +1 @@ +[0.009509358420620721, 0.004981005062457025, -2.754472845598355e-05, -0.0, -0.0, -0.0] \ No newline at end of file diff --git a/dft/2571/props/elastic/e0p.out.gz b/dft/2571/props/elastic/e0p.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..48ac150e17f3384444ab265c94c1a2208633002e --- /dev/null +++ b/dft/2571/props/elastic/e0p.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0a5693278e66c25a68fa61a5f5b54424863f913ab0bda6ac0c76ae69cba55617 +size 49763 diff --git a/dft/2571/props/elastic/e1m.in b/dft/2571/props/elastic/e1m.in new file mode 100644 index 0000000000000000000000000000000000000000..98117cb783371ee9f56e21b6e19a664ad81b9e46 --- /dev/null +++ b/dft/2571/props/elastic/e1m.in @@ -0,0 +1,59 @@ +&CONTROL + calculation = 'relax' + nstep = 60 + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/2571/props/elastic/tmp' + prefix = 'p' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 4 + nat = 10 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-08 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Ba 137.327 Ba.pbe-spn-kjpaw_psl.1.0.0.UPF +Cd 112.414 Cd.pbe-dn-rrkjus_psl.0.3.1.UPF +Ge 72.63 ge_pbe_v1.4.uspp.F.UPF +Pd 106.42 Pd_ONCV_PBE-1.0.oncvpsp.upf + +K_POINTS automatic +5 5 2 0 0 0 + +CELL_PARAMETERS angstrom +4.67177156400000 0.00000000000000 0.00000000000000 +0.00000000000000 4.62505384836000 0.00000000000000 +0.00000000000000 0.00000000000000 10.56813422900000 + +ATOMIC_POSITIONS angstrom +Ba 2.3358857818 0.0000000000 8.0405077168 +Ba 0.0000000000 2.3125269240 2.5276265125 +Cd 2.3358857818 2.3125269240 5.2840671147 +Cd 0.0000000000 0.0000000000 5.2840671147 +Ge 2.3358857818 0.0000000000 1.0530275172 +Ge 0.0000000000 2.3125269240 9.5151067121 +Pd 2.3358857818 2.3125269240 0.0000000000 +Pd 0.0000000000 0.0000000000 0.0000000000 +Pd 2.3358857818 0.0000000000 3.6020802805 +Pd 0.0000000000 2.3125269240 6.9660539488 + diff --git a/dft/2571/props/elastic/e1m.json b/dft/2571/props/elastic/e1m.json new file mode 100644 index 0000000000000000000000000000000000000000..866a82d25237dd1b578aa6b546e1e4b33f48e231 --- /dev/null +++ b/dft/2571/props/elastic/e1m.json @@ -0,0 +1 @@ +[0.0003213551653198081, -0.004490708895940518, -0.006694287172419203, -0.0, -0.0, -0.0] \ No newline at end of file diff --git a/dft/2571/props/elastic/e1m.out.gz b/dft/2571/props/elastic/e1m.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..64467b57ad39902c31874e1d28bd8369c6603c22 --- /dev/null +++ b/dft/2571/props/elastic/e1m.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:25b1e276e5d37f73a809c4506aa7cdb1f69954ad6381f744650ad1f68f9ef536 +size 50690 diff --git a/dft/2571/props/elastic/e1p.in b/dft/2571/props/elastic/e1p.in new file mode 100644 index 0000000000000000000000000000000000000000..d1faec85ea902939b393fa4f07dc1eea231f9879 --- /dev/null +++ b/dft/2571/props/elastic/e1p.in @@ -0,0 +1,59 @@ +&CONTROL + calculation = 'relax' + nstep = 60 + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/2571/props/elastic/tmp' + prefix = 'p' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 4 + nat = 10 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-08 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Ba 137.327 Ba.pbe-spn-kjpaw_psl.1.0.0.UPF +Cd 112.414 Cd.pbe-dn-rrkjus_psl.0.3.1.UPF +Ge 72.63 ge_pbe_v1.4.uspp.F.UPF +Pd 106.42 Pd_ONCV_PBE-1.0.oncvpsp.upf + +K_POINTS automatic +5 5 2 0 0 0 + +CELL_PARAMETERS angstrom +4.67177156400000 0.00000000000000 0.00000000000000 +0.00000000000000 4.71848927964000 0.00000000000000 +0.00000000000000 0.00000000000000 10.56813422900000 + +ATOMIC_POSITIONS angstrom +Ba 2.3358857818 0.0000000000 8.0405077168 +Ba 0.0000000000 2.3592446396 2.5276265125 +Cd 2.3358857818 2.3592446396 5.2840671147 +Cd 0.0000000000 0.0000000000 5.2840671147 +Ge 2.3358857818 0.0000000000 1.0530275172 +Ge 0.0000000000 2.3592446396 9.5151067121 +Pd 2.3358857818 2.3592446396 0.0000000000 +Pd 0.0000000000 0.0000000000 0.0000000000 +Pd 2.3358857818 0.0000000000 3.6020802805 +Pd 0.0000000000 2.3592446396 6.9660539488 + diff --git a/dft/2571/props/elastic/e1p.json b/dft/2571/props/elastic/e1p.json new file mode 100644 index 0000000000000000000000000000000000000000..f644c09b44f4be478d437fa83811a23782861aef --- /dev/null +++ b/dft/2571/props/elastic/e1p.json @@ -0,0 +1 @@ +[0.004981005062457025, 0.009509358420620721, -2.66265708407841e-05, -0.0, -0.0, -0.0] \ No newline at end of file diff --git a/dft/2571/props/elastic/e1p.out.gz b/dft/2571/props/elastic/e1p.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..3b4ad8b5c4a7d5e15e2084419025be3095235959 --- /dev/null +++ b/dft/2571/props/elastic/e1p.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:58b370ce49550957a412fbd54160189f159eceb99c80ecda255b0f78ae6669f3 +size 49556 diff --git a/dft/2571/props/elastic/e2m.in b/dft/2571/props/elastic/e2m.in new file mode 100644 index 0000000000000000000000000000000000000000..f11abaffd4c5ac02f8f55f641d92e7d698b79a62 --- /dev/null +++ b/dft/2571/props/elastic/e2m.in @@ -0,0 +1,59 @@ +&CONTROL + calculation = 'relax' + nstep = 60 + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/2571/props/elastic/tmp' + prefix = 'p' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 4 + nat = 10 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-08 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Ba 137.327 Ba.pbe-spn-kjpaw_psl.1.0.0.UPF +Cd 112.414 Cd.pbe-dn-rrkjus_psl.0.3.1.UPF +Ge 72.63 ge_pbe_v1.4.uspp.F.UPF +Pd 106.42 Pd_ONCV_PBE-1.0.oncvpsp.upf + +K_POINTS automatic +5 5 2 0 0 0 + +CELL_PARAMETERS angstrom +4.67177156400000 0.00000000000000 0.00000000000000 +0.00000000000000 4.67177156400000 0.00000000000000 +0.00000000000000 0.00000000000000 10.46245288671000 + +ATOMIC_POSITIONS angstrom +Ba 2.3358857818 0.0000000000 7.9601026396 +Ba 0.0000000000 2.3358857818 2.5023502474 +Cd 2.3358857818 2.3358857818 5.2312264436 +Cd 0.0000000000 0.0000000000 5.2312264436 +Ge 2.3358857818 0.0000000000 1.0424972420 +Ge 0.0000000000 2.3358857818 9.4199556450 +Pd 2.3358857818 2.3358857818 0.0000000000 +Pd 0.0000000000 0.0000000000 0.0000000000 +Pd 2.3358857818 0.0000000000 3.5660594777 +Pd 0.0000000000 2.3358857818 6.8963934093 + diff --git a/dft/2571/props/elastic/e2m.out.gz b/dft/2571/props/elastic/e2m.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..d8061eccf4117b3ebd415f42ab644eaa7e03e7e9 --- /dev/null +++ b/dft/2571/props/elastic/e2m.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2d9e5b67ff4b644e85bb594010b78a9ceff1c1c3b1e166bf3fb3eda1e8235f9b +size 33330 diff --git a/dft/2571/props/elastic/e2p.in b/dft/2571/props/elastic/e2p.in new file mode 100644 index 0000000000000000000000000000000000000000..760669f5e6ebb8d27c994d46467a5b3767e25d53 --- /dev/null +++ b/dft/2571/props/elastic/e2p.in @@ -0,0 +1,59 @@ +&CONTROL + calculation = 'relax' + nstep = 60 + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/2571/props/elastic/tmp' + prefix = 'p' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 4 + nat = 10 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-08 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Ba 137.327 Ba.pbe-spn-kjpaw_psl.1.0.0.UPF +Cd 112.414 Cd.pbe-dn-rrkjus_psl.0.3.1.UPF +Ge 72.63 ge_pbe_v1.4.uspp.F.UPF +Pd 106.42 Pd_ONCV_PBE-1.0.oncvpsp.upf + +K_POINTS automatic +5 5 2 0 0 0 + +CELL_PARAMETERS angstrom +4.67177156400000 0.00000000000000 0.00000000000000 +0.00000000000000 4.67177156400000 0.00000000000000 +0.00000000000000 0.00000000000000 10.67381557129000 + +ATOMIC_POSITIONS angstrom +Ba 2.3358857818 0.0000000000 8.1209127940 +Ba 0.0000000000 2.3358857818 2.5529027776 +Cd 2.3358857818 2.3358857818 5.3369077858 +Cd 0.0000000000 0.0000000000 5.3369077858 +Ge 2.3358857818 0.0000000000 1.0635577924 +Ge 0.0000000000 2.3358857818 9.6102577792 +Pd 2.3358857818 2.3358857818 0.0000000000 +Pd 0.0000000000 0.0000000000 0.0000000000 +Pd 2.3358857818 0.0000000000 3.6381010833 +Pd 0.0000000000 2.3358857818 7.0357144883 + diff --git a/dft/2571/props/elastic/e2p.json b/dft/2571/props/elastic/e2p.json new file mode 100644 index 0000000000000000000000000000000000000000..ac3ecd0d2890e4dff09b03374e79aefd2a471e65 --- /dev/null +++ b/dft/2571/props/elastic/e2p.json @@ -0,0 +1 @@ +[0.005941397927955652, 0.005941397927955652, 0.0029022962216454667, -0.0, -0.0, -0.0] \ No newline at end of file diff --git a/dft/2571/props/elastic/e2p.out.gz b/dft/2571/props/elastic/e2p.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..0d344e79efe8fb1e840243e74a7868e53f4d908c --- /dev/null +++ b/dft/2571/props/elastic/e2p.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:204523a443bc6542eb5124b467bdccba2758f8e70987fc8732883f9b45e1d278 +size 36567 diff --git a/dft/2571/props/electronic/dos.in b/dft/2571/props/electronic/dos.in new file mode 100644 index 0000000000000000000000000000000000000000..121cfdda026c1bd6b5a924872e1f2a28a21d669e --- /dev/null +++ b/dft/2571/props/electronic/dos.in @@ -0,0 +1,6 @@ +&dos + prefix='p' + outdir='/opt/dft/jobs/2571/props/electronic/tmp' + fildos='/opt/dft/jobs/2571/props/electronic/dos.dat' + DeltaE=0.01 +/ diff --git a/dft/2571/props/electronic/dos.out.gz b/dft/2571/props/electronic/dos.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..d415a3afba01ac807245baa3795c8897a14a07c6 --- /dev/null +++ b/dft/2571/props/electronic/dos.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:48f55aaee8caf3dd55e91712e934f22220b3e6daf6e2add58cdf191f5c470b1f +size 949 diff --git a/dft/2571/props/electronic/electronic.json b/dft/2571/props/electronic/electronic.json new file mode 100644 index 0000000000000000000000000000000000000000..722e4aefe57509eb381597e3b8c9d6f17364036f --- /dev/null +++ b/dft/2571/props/electronic/electronic.json @@ -0,0 +1,10 @@ +{ + "natoms": 10, + "magnetic": null, + "magnetism_note": "not tested (no Fe/Co/Ni/Mn/Cr; treated as non-magnetic)", + "fermi_eV": 12.208165314244058, + "metal": true, + "pbe_gap_eV": 0.0, + "dos_at_EF_states_eV_atom": 0.4514, + "hours": 1.14 +} \ No newline at end of file diff --git a/dft/2571/props/electronic/nscf.in b/dft/2571/props/electronic/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..78ddfb94db273a61c4cda27db2f6e5f674548d7b --- /dev/null +++ b/dft/2571/props/electronic/nscf.in @@ -0,0 +1,57 @@ +&CONTROL + calculation = 'nscf' + tstress = .false. + tprnfor = .true. + outdir = '/opt/dft/jobs/2571/props/electronic/tmp' + prefix = 'p' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + nbnd = 94 + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'tetrahedra_opt' + ntyp = 4 + nat = 10 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-08 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Ba 137.327 Ba.pbe-spn-kjpaw_psl.1.0.0.UPF +Cd 112.414 Cd.pbe-dn-rrkjus_psl.0.3.1.UPF +Ge 72.63 ge_pbe_v1.4.uspp.F.UPF +Pd 106.42 Pd_ONCV_PBE-1.0.oncvpsp.upf + +K_POINTS automatic +12 12 5 0 0 0 + +CELL_PARAMETERS angstrom +4.67177156400000 0.00000000000000 0.00000000000000 +0.00000000000000 4.67177156400000 0.00000000000000 +0.00000000000000 0.00000000000000 10.56813422900000 + +ATOMIC_POSITIONS angstrom +Ba 2.3358857818 0.0000000000 8.0405077168 +Ba 0.0000000000 2.3358857818 2.5276265125 +Cd 2.3358857818 2.3358857818 5.2840671147 +Cd 0.0000000000 0.0000000000 5.2840671147 +Ge 2.3358857818 0.0000000000 1.0530275172 +Ge 0.0000000000 2.3358857818 9.5151067121 +Pd 2.3358857818 2.3358857818 0.0000000000 +Pd 0.0000000000 0.0000000000 0.0000000000 +Pd 2.3358857818 0.0000000000 3.6020802805 +Pd 0.0000000000 2.3358857818 6.9660539488 + diff --git a/dft/2571/props/electronic/nscf.out.gz b/dft/2571/props/electronic/nscf.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..73c1951a2a23aa029abacb2d8d448b8a329af300 --- /dev/null +++ b/dft/2571/props/electronic/nscf.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:63f82b2143d0839ed17f1dcae1130ec6476a72d0d917cf753c47b4648d64ec57 +size 24304 diff --git a/dft/2571/props/electronic/scf.in b/dft/2571/props/electronic/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..0f843a056f908385dcb3822be9855b2d64a14313 --- /dev/null +++ b/dft/2571/props/electronic/scf.in @@ -0,0 +1,58 @@ +&CONTROL + calculation = 'scf' + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/2571/props/electronic/tmp' + prefix = 'p' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 4 + nat = 10 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-08 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Ba 137.327 Ba.pbe-spn-kjpaw_psl.1.0.0.UPF +Cd 112.414 Cd.pbe-dn-rrkjus_psl.0.3.1.UPF +Ge 72.63 ge_pbe_v1.4.uspp.F.UPF +Pd 106.42 Pd_ONCV_PBE-1.0.oncvpsp.upf + +K_POINTS automatic +6 6 3 0 0 0 + +CELL_PARAMETERS angstrom +4.67177156400000 0.00000000000000 0.00000000000000 +0.00000000000000 4.67177156400000 0.00000000000000 +0.00000000000000 0.00000000000000 10.56813422900000 + +ATOMIC_POSITIONS angstrom +Ba 2.3358857818 0.0000000000 8.0405077168 +Ba 0.0000000000 2.3358857818 2.5276265125 +Cd 2.3358857818 2.3358857818 5.2840671147 +Cd 0.0000000000 0.0000000000 5.2840671147 +Ge 2.3358857818 0.0000000000 1.0530275172 +Ge 0.0000000000 2.3358857818 9.5151067121 +Pd 2.3358857818 2.3358857818 0.0000000000 +Pd 0.0000000000 0.0000000000 0.0000000000 +Pd 2.3358857818 0.0000000000 3.6020802805 +Pd 0.0000000000 2.3358857818 6.9660539488 + diff --git a/dft/2571/props/electronic/scf.out.gz b/dft/2571/props/electronic/scf.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..a00751ed50a388c87f019d82fbade4c94e8aa08b --- /dev/null +++ b/dft/2571/props/electronic/scf.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5bffba242060d3046754c7e95692064a334f36a9e199b77d222034a35048a134 +size 9464 diff --git a/dft/2571/result.json b/dft/2571/result.json new file mode 100644 index 0000000000000000000000000000000000000000..c4fb0fa538af0889cbe71f35f5b6c8ebcc3faefd --- /dev/null +++ b/dft/2571/result.json @@ -0,0 +1,13 @@ +{ + "lab_id": 2571, + "formula": "BaCdGePd2", + "name": null, + "mace_e_hull": null, + "finished": 1793572722.469981, + "vs": { + "BaGePd": 0.6, + "CdPd": 0.4 + }, + "e_hull_dft": 0.003, + "status": "pass" +} \ No newline at end of file diff --git a/dft/2571/runs/agm002126446/energy.json b/dft/2571/runs/agm002126446/energy.json new file mode 100644 index 0000000000000000000000000000000000000000..eb5cedf7dbba78463e31bc83ecd5de6c943b9683 --- /dev/null +++ b/dft/2571/runs/agm002126446/energy.json @@ -0,0 +1,8 @@ +{ + "energy_eV": -5109.1369354444505, + "natoms": 2, + "e_per_atom": -2554.5684677222253, + "vol_per_atom": 17.469108948433664, + "vol_change_pct": -0.033368319941140534, + "hours": 0.05 +} \ No newline at end of file diff --git a/dft/2571/runs/agm002126446/relax.in b/dft/2571/runs/agm002126446/relax.in new file mode 100644 index 0000000000000000000000000000000000000000..ffac0f5fa96bcf239c8988625f0dc5bc257e2c1d --- /dev/null +++ b/dft/2571/runs/agm002126446/relax.in @@ -0,0 +1,52 @@ +&CONTROL + calculation = 'vc-relax' + nstep = 150 + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/2571/runs/agm002126446/tmp' + prefix = 'relax' + etot_conv_thr = 1e-05 + forc_conv_thr = 0.001 + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 2 + nat = 2 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-07 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL + press_conv_thr = 0.5 +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Pd 106.42 Pd_ONCV_PBE-1.0.oncvpsp.upf +Cd 112.414 Cd.pbe-dn-rrkjus_psl.0.3.1.UPF + +K_POINTS automatic +6 6 5 0 0 0 + +CELL_PARAMETERS angstrom +3.03758283000000 0.00000000000000 0.00000000000000 +0.00000000000000 3.03758283000000 0.00000000000000 +0.00000000000000 0.00000000000000 3.78782086000000 + +ATOMIC_POSITIONS angstrom +Pd 1.5187914150 1.5187914150 0.0000000000 +Cd 0.0000000000 0.0000000000 1.8939104300 + diff --git a/dft/2571/runs/agm002126446/relax.out.gz b/dft/2571/runs/agm002126446/relax.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..74baf67d78d4d4af648282d25fcbfddc7a8d2a54 --- /dev/null +++ b/dft/2571/runs/agm002126446/relax.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c9487e90fa47f70edd8a7ead5d3deffaab3e7e7301645c6c396a833a2cb1b3cd +size 29233 diff --git a/dft/2571/runs/agm002126446/relaxed.cif b/dft/2571/runs/agm002126446/relaxed.cif new file mode 100644 index 0000000000000000000000000000000000000000..ce10a00a25e7d0bcd159ea16c912b0c0576a8e2f --- /dev/null +++ b/dft/2571/runs/agm002126446/relaxed.cif @@ -0,0 +1,27 @@ +data_image0 +_chemical_formula_structural PdCd +_chemical_formula_sum "Pd1 Cd1" +_cell_length_a 3.045123633 +_cell_length_b 3.045123633 +_cell_length_c 3.767825288 +_cell_angle_alpha 90.0 +_cell_angle_beta 90.0 +_cell_angle_gamma 90.0 + +_space_group_name_H-M_alt "P 1" +_space_group_IT_number 1 + +loop_ + _space_group_symop_operation_xyz + 'x, y, z' + +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Pd Pd1 1.0 0.4999999999671606 0.4999999999671606 0.0 1.0000 + Cd Cd1 1.0 0.0 0.0 0.500000000053081 1.0000 diff --git a/dft/2571/runs/agm002126446/scf.in b/dft/2571/runs/agm002126446/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..26e60c3875e58438f400d8077a6af14591536b15 --- /dev/null +++ b/dft/2571/runs/agm002126446/scf.in @@ -0,0 +1,49 @@ +&CONTROL + calculation = 'scf' + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/2571/runs/agm002126446/tmp' + prefix = 'scf' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 2 + nat = 2 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-08 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL + press_conv_thr = 0.5 +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Pd 106.42 Pd_ONCV_PBE-1.0.oncvpsp.upf +Cd 112.414 Cd.pbe-dn-rrkjus_psl.0.3.1.UPF + +K_POINTS automatic +9 9 7 0 0 0 + +CELL_PARAMETERS angstrom +3.04512363300000 0.00000000000000 0.00000000000000 +0.00000000000000 3.04512363300000 0.00000000000000 +0.00000000000000 0.00000000000000 3.76782528800000 + +ATOMIC_POSITIONS angstrom +Pd 1.5225618164 1.5225618164 0.0000000000 +Cd 0.0000000000 0.0000000000 1.8839126442 + diff --git a/dft/2571/runs/agm002126446/scf.out.gz b/dft/2571/runs/agm002126446/scf.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..1d803b0bddada9ae6a326c06576cafc6b4520876 --- /dev/null +++ b/dft/2571/runs/agm002126446/scf.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f6d0c83a4b67c6bcaf31e9659afbf85913434423f1c83e4cadd02c81bcf5f9e3 +size 8678 diff --git a/dft/2571/runs/agm002152596/energy.json b/dft/2571/runs/agm002152596/energy.json new file mode 100644 index 0000000000000000000000000000000000000000..a6c2f33309b4cce52a237259331e5ca265cb28b9 --- /dev/null +++ b/dft/2571/runs/agm002152596/energy.json @@ -0,0 +1,8 @@ +{ + "energy_eV": -49154.738510371906, + "natoms": 12, + "e_per_atom": -4096.2282091976585, + "vol_per_atom": 26.781916420500263, + "vol_change_pct": -0.48798140593055983, + "hours": 0.49 +} \ No newline at end of file diff --git a/dft/2571/runs/agm002152596/relax.out.gz b/dft/2571/runs/agm002152596/relax.out.gz index 3f93e28a3f8a2c285136d141834663fa85bf7c64..9d6147550b21d661ea985ad021f7395842c434b2 100644 --- a/dft/2571/runs/agm002152596/relax.out.gz +++ b/dft/2571/runs/agm002152596/relax.out.gz @@ -1,3 +1,3 @@ version https://git-lfs.github.com/spec/v1 -oid sha256:99fc2236c7054288814560503403dc05fc3c52d097d2cf4e1ab0e90e256aa2f0 -size 11480 +oid sha256:c493d8a34cc92c56abc2a5f2797f471b752dfc24736a15a5eb0e6d65d2e2e0f8 +size 15380 diff --git a/dft/2571/runs/agm002152596/relaxed.cif b/dft/2571/runs/agm002152596/relaxed.cif new file mode 100644 index 0000000000000000000000000000000000000000..9becd0bab06dd838d21bc572d5de418c1e32ab8a --- /dev/null +++ b/dft/2571/runs/agm002152596/relaxed.cif @@ -0,0 +1,37 @@ +data_image0 +_chemical_formula_structural Ge4Ba4Pd4 +_chemical_formula_sum "Ge4 Ba4 Pd4" +_cell_length_a 6.849743118 +_cell_length_b 6.849743118 +_cell_length_c 6.849743118 +_cell_angle_alpha 90.0 +_cell_angle_beta 90.0 +_cell_angle_gamma 90.0 + +_space_group_name_H-M_alt "P 1" +_space_group_IT_number 1 + +loop_ + _space_group_symop_operation_xyz + 'x, y, z' + +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Ge Ge1 1.0 0.33975966602080676 0.6602403339791931 0.16024033397919318 1.0000 + Ge Ge2 1.0 0.16024033397919318 0.33975966602080676 0.6602403339791931 1.0000 + Ge Ge3 1.0 0.6602403339791931 0.16024033397919318 0.33975966602080676 1.0000 + Ge Ge4 1.0 0.8397596660208068 0.8397596660208068 0.8397596660208068 1.0000 + Ba Ba1 1.0 0.13484993111240934 0.13484993111240934 0.13484993111240934 1.0000 + Ba Ba2 1.0 0.6348499311124093 0.3651500688875906 0.8651500688875906 1.0000 + Ba Ba3 1.0 0.3651500688875906 0.8651500688875906 0.6348499311124093 1.0000 + Ba Ba4 1.0 0.8651500688875906 0.6348499311124093 0.3651500688875906 1.0000 + Pd Pd1 1.0 0.4085896038999458 0.4085896038999458 0.4085896038999458 1.0000 + Pd Pd2 1.0 0.09141039610005415 0.5914103961000541 0.9085896038999458 1.0000 + Pd Pd3 1.0 0.9085896038999458 0.09141039610005415 0.5914103961000541 1.0000 + Pd Pd4 1.0 0.5914103961000541 0.9085896038999458 0.09141039610005415 1.0000 diff --git a/dft/2571/runs/agm002152596/scf.in b/dft/2571/runs/agm002152596/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..810cad9535f568397c43626a64bdf1d67b53f9d1 --- /dev/null +++ b/dft/2571/runs/agm002152596/scf.in @@ -0,0 +1,60 @@ +&CONTROL + calculation = 'scf' + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/2571/runs/agm002152596/tmp' + prefix = 'scf' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 45.0 + ecutrho = 320.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 3 + nat = 12 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-08 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL + press_conv_thr = 0.5 +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Ge 72.63 ge_pbe_v1.4.uspp.F.UPF +Ba 137.327 Ba.pbe-spn-kjpaw_psl.1.0.0.UPF +Pd 106.42 Pd_ONCV_PBE-1.0.oncvpsp.upf + +K_POINTS automatic +4 4 4 0 0 0 + +CELL_PARAMETERS angstrom +6.84974311800000 0.00000000000000 0.00000000000000 +0.00000000000000 6.84974311800000 0.00000000000000 +0.00000000000000 0.00000000000000 6.84974311800000 + +ATOMIC_POSITIONS angstrom +Ge 2.3272664341 4.5224766839 1.0976051249 +Ge 1.0976051249 2.3272664341 4.5224766839 +Ge 4.5224766839 1.0976051249 2.3272664341 +Ge 5.7521379931 5.7521379931 5.7521379931 +Ba 0.9236873876 0.9236873876 0.9236873876 +Ba 4.3485589466 2.5011841714 5.9260557304 +Ba 2.5011841714 5.9260557304 4.3485589466 +Ba 5.9260557304 4.3485589466 2.5011841714 +Pd 2.7987338274 2.7987338274 2.7987338274 +Pd 0.6261377316 4.0510092906 6.2236053864 +Pd 6.2236053864 0.6261377316 4.0510092906 +Pd 4.0510092906 6.2236053864 0.6261377316 + diff --git a/dft/2571/runs/agm002152596/scf.out.gz b/dft/2571/runs/agm002152596/scf.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..e841fac5bb786b55be56a3dd4485eca6b8afca1c --- /dev/null +++ b/dft/2571/runs/agm002152596/scf.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:57d74f6d2d2fcb42716b74751363cad46cfbd143beee5f471941287a56dcb6e8 +size 7185 diff --git a/dft/2571/runs/candidate/energy.json b/dft/2571/runs/candidate/energy.json new file mode 100644 index 0000000000000000000000000000000000000000..a97568eb786ba555920f98b4aa1a17870a07acc6 --- /dev/null +++ b/dft/2571/runs/candidate/energy.json @@ -0,0 +1,8 @@ +{ + "energy_eV": -34795.61267912139, + "natoms": 10, + "e_per_atom": -3479.561267912139, + "vol_per_atom": 23.065433181691795, + "vol_change_pct": 0.3632175656820502, + "hours": 4.71 +} \ No newline at end of file diff --git a/dft/2571/runs/candidate/relax.in b/dft/2571/runs/candidate/relax.in new file mode 100644 index 0000000000000000000000000000000000000000..c0adc34b92a0353f79d1a97b06f5586ab8e7baaf --- /dev/null +++ b/dft/2571/runs/candidate/relax.in @@ -0,0 +1,62 @@ +&CONTROL + calculation = 'vc-relax' + nstep = 150 + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/2571/runs/candidate/tmp' + prefix = 'relax' + etot_conv_thr = 1e-05 + forc_conv_thr = 0.001 + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 4 + nat = 10 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-07 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL + press_conv_thr = 0.5 +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Ba 137.327 Ba.pbe-spn-kjpaw_psl.1.0.0.UPF +Cd 112.414 Cd.pbe-dn-rrkjus_psl.0.3.1.UPF +Ge 72.63 ge_pbe_v1.4.uspp.F.UPF +Pd 106.42 Pd_ONCV_PBE-1.0.oncvpsp.upf + +K_POINTS automatic +4 4 2 0 0 0 + +CELL_PARAMETERS angstrom +4.56460017000000 0.00000000000000 0.00000000000000 +0.00000000000000 4.56460017000000 0.00000000000000 +0.00000000000000 0.00000000000000 11.03015347000000 + +ATOMIC_POSITIONS angstrom +Ba 2.2823000850 0.0000000000 8.3800414071 +Ba 0.0000000000 2.2823000850 2.6501120629 +Cd 2.2823000850 2.2823000850 5.5150767350 +Cd 0.0000000000 0.0000000000 5.5150767350 +Ge 2.2823000850 0.0000000000 1.1806988428 +Ge 0.0000000000 2.2823000850 9.8494546272 +Pd 2.2823000850 2.2823000850 0.0000000000 +Pd 0.0000000000 0.0000000000 0.0000000000 +Pd 2.2823000850 0.0000000000 3.7582857715 +Pd 0.0000000000 2.2823000850 7.2718676985 + diff --git a/dft/2571/runs/candidate/relax.out.gz b/dft/2571/runs/candidate/relax.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..7ef053789aeb5b89164fa1b424e2ca6de44ff368 --- /dev/null +++ b/dft/2571/runs/candidate/relax.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6a94a4e9907f3aa03cc192ac47858ae3693b0bad8a843b7578bcc72ba5179f1d +size 69139 diff --git a/dft/2571/runs/candidate/relaxed.cif b/dft/2571/runs/candidate/relaxed.cif new file mode 100644 index 0000000000000000000000000000000000000000..a031e94b2bbf1ae00a6b9e303157c861a4933431 --- /dev/null +++ b/dft/2571/runs/candidate/relaxed.cif @@ -0,0 +1,35 @@ +data_image0 +_chemical_formula_structural Ba2Cd2Ge2Pd4 +_chemical_formula_sum "Ba2 Cd2 Ge2 Pd4" +_cell_length_a 4.671771564 +_cell_length_b 4.671771564 +_cell_length_c 10.568134229 +_cell_angle_alpha 90.0 +_cell_angle_beta 90.0 +_cell_angle_gamma 90.0 + +_space_group_name_H-M_alt "P 1" +_space_group_IT_number 1 + +loop_ + _space_group_symop_operation_xyz + 'x, y, z' + +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Ba Ba1 1.0 0.49999999995718963 0.0 0.7608256616135757 1.0000 + Ba Ba2 1.0 0.0 0.49999999995718963 0.2391743384148116 1.0000 + Cd Cd1 1.0 0.49999999995718963 0.49999999995718963 0.5000000000189249 1.0000 + Cd Cd2 1.0 0.0 0.0 0.5000000000189249 1.0000 + Ge Ge1 1.0 0.49999999995718963 0.0 0.09964176214855305 1.0000 + Ge Ge2 1.0 0.0 0.49999999995718963 0.9003582378798342 1.0000 + Pd Pd1 1.0 0.49999999995718963 0.49999999995718963 0.0 1.0000 + Pd Pd2 1.0 0.0 0.0 0.0 1.0000 + Pd Pd3 1.0 0.49999999995718963 0.0 0.34084353987627614 1.0000 + Pd Pd4 1.0 0.0 0.49999999995718963 0.659156460152111 1.0000 diff --git a/dft/2571/runs/candidate/scf.in b/dft/2571/runs/candidate/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..0c0dd28d537d394e8fd1c26250fa874e34bb344a --- /dev/null +++ b/dft/2571/runs/candidate/scf.in @@ -0,0 +1,59 @@ +&CONTROL + calculation = 'scf' + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/2571/runs/candidate/tmp' + prefix = 'scf' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 4 + nat = 10 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-08 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL + press_conv_thr = 0.5 +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Ba 137.327 Ba.pbe-spn-kjpaw_psl.1.0.0.UPF +Cd 112.414 Cd.pbe-dn-rrkjus_psl.0.3.1.UPF +Ge 72.63 ge_pbe_v1.4.uspp.F.UPF +Pd 106.42 Pd_ONCV_PBE-1.0.oncvpsp.upf + +K_POINTS automatic +6 6 3 0 0 0 + +CELL_PARAMETERS angstrom +4.67177156400000 0.00000000000000 0.00000000000000 +0.00000000000000 4.67177156400000 0.00000000000000 +0.00000000000000 0.00000000000000 10.56813422900000 + +ATOMIC_POSITIONS angstrom +Ba 2.3358857818 0.0000000000 8.0405077168 +Ba 0.0000000000 2.3358857818 2.5276265125 +Cd 2.3358857818 2.3358857818 5.2840671147 +Cd 0.0000000000 0.0000000000 5.2840671147 +Ge 2.3358857818 0.0000000000 1.0530275172 +Ge 0.0000000000 2.3358857818 9.5151067121 +Pd 2.3358857818 2.3358857818 0.0000000000 +Pd 0.0000000000 0.0000000000 0.0000000000 +Pd 2.3358857818 0.0000000000 3.6020802805 +Pd 0.0000000000 2.3358857818 6.9660539488 + diff --git a/dft/2571/runs/candidate/scf.out.gz b/dft/2571/runs/candidate/scf.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..3d0cdda3791a6187a7255114408b3c33d3e3c738 --- /dev/null +++ b/dft/2571/runs/candidate/scf.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c333489dc0ee58a0ad33e8fd3ea258b7f25095a9b6cfcc0fcac52d6290087d3b +size 9488 diff --git a/dft_results.csv b/dft_results.csv index f0135f33ca61f80d4ca1e2277a474d73e53f0ea7..9822430de7a6e769cfc31f6c40cd625f2738b547 100644 --- a/dft_results.csv +++ b/dft_results.csv @@ -5,6 +5,6 @@ lab_id,formula,dft_status,e_hull_dft_eV_atom,decomposes_to,pbe_gap_eV,metal,phon 1856,SrCaCdP2,pass,-0.024,"{""Ca2CdP2"": 0.5, ""Sr2CdP2"": 0.5}",1.122,False,,2026-10-29T14:26:16Z,re-checked vs beta-Ca2CdP2 (CCDC 2054635): beta is +7.6 meV/atom vs alpha; hull uses the lower form 2087,Ac4PrTe5,queued,,,,,,, 2322,Rb2CdCuF6,queued,,,,,,, -2571,,queued,,,,,,, +2571,BaCdGePd2,pass,0.003,"{""BaGePd"": 0.6, ""CdPd"": 0.4}",,,,2026-11-01T22:38:42Z, 3896,Rb2B4Pt3,fail,0.2063,"{""RbBPt"": 0.6667, ""BPt2"": 0.1667, ""B"": 0.1667}",,,,2026-10-28T18:51:29Z,"stopped by hand at vc-relax step 48 (forces 0.006 Ry/bohr, energy falling <0.0001 eV/atom/step); coarse-k energy, no final scf; 8x the 0.025 pass margin" 4665,KTlAgCl3,queued,,,,,,, diff --git a/stats.json b/stats.json index 8ba5b87d1fd72c053079d5f378477b19ca05b680..30142cbdc8052c4eb24a566d4f71e9b9076c04db 100644 --- a/stats.json +++ b/stats.json @@ -1,33 +1,33 @@ { - "built": "2026-11-01", - "structures": 5405, - "catalogued": 1593, + "built": "2026-11-02", + "structures": 5472, + "catalogued": 1616, "ml_verdicts": { - "borderline": 724, - "falls apart": 163, - "plausible": 1214, - "rock solid": 1325, - "unstable": 1979 + "borderline": 736, + "falls apart": 164, + "plausible": 1233, + "rock solid": 1341, + "unstable": 1998 }, "novelty": { - "skipped": 2866, - "known": 941, - "new composition": 967, - "new structure": 626, + "skipped": 2898, + "known": 953, + "new composition": 985, + "new structure": 631, "rediscovered": 5 }, - "ml_hull_done": 968, + "ml_hull_done": 974, "ml_hull_at_or_below_0": 0, "dft_jobs": 9, - "dft_pass": 1, + "dft_pass": 2, "dft_fail": 2, "by_prompt_mode": { "surprise (before 11-01)": { "structures": 1681, "new": 266, - "dft_pass": 1, - "hull_checked": 95, - "median_e_hull": 0.133, + "dft_pass": 2, + "hull_checked": 96, + "median_e_hull": 0.136, "within_0_05": 14 }, "human": { @@ -42,17 +42,33 @@ "structures": 3713, "new": 1327, "dft_pass": 0, - "hull_checked": 873, - "median_e_hull": 0.356, + "hull_checked": 876, + "median_e_hull": 0.358, "within_0_05": 1 }, "surprise": { - "structures": 1, - "new": 0, + "structures": 28, + "new": 4, "dft_pass": 0, "hull_checked": 0, "median_e_hull": null, "within_0_05": 0 + }, + "random": { + "structures": 9, + "new": 3, + "dft_pass": 0, + "hull_checked": 1, + "median_e_hull": 0.319, + "within_0_05": 0 + }, + "substitution": { + "structures": 31, + "new": 16, + "dft_pass": 0, + "hull_checked": 1, + "median_e_hull": 0.162, + "within_0_05": 0 } } } \ No newline at end of file diff --git a/structures.csv b/structures.csv index baf13f9c75917f8556496970e68c7609bd5ec324..8b371d63532291251cbba32a8b8f017b5c3a09f0 100644 --- a/structures.csv +++ b/structures.csv @@ -1119,7 +1119,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca 1118,2026-09-23T18:26:43Z,autopilot,Ti2Sb4Pt3,Pm,9,plausible,-0.4246,new composition,True,done,0.2275,, 1119,2026-09-23T18:27:20Z,autopilot,KTl3(InPb)2,P-3m1,8,borderline,0.0293,skipped,False,,,, 1120,2026-09-23T18:27:50Z,autopilot,Te2MoPd,P-3m1,4,borderline,-0.0258,skipped,False,,,, -1121,2026-09-23T18:28:34Z,autopilot,Ce3(As2Pd)2,C2/m,9,rock solid,-1.0195,new structure,True,pending,,, +1121,2026-09-23T18:28:34Z,autopilot,Ce3(As2Pd)2,C2/m,9,rock solid,-1.0195,new structure,True,done,0.0964,, 1122,2026-09-23T18:29:02Z,autopilot,KCdGa,Cmcm,12,borderline,-0.0647,skipped,False,,,, 1123,2026-09-23T18:29:39Z,autopilot,Y3V(PtC2)2,P-3m1,10,borderline,-0.0321,skipped,False,,,, 1124,2026-09-23T18:30:21Z,autopilot,Ta3Si5Au2,P-4m2,10,borderline,-0.0159,skipped,False,,,, @@ -2569,7 +2569,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca 2568,2026-10-03T03:17:03Z,autopilot,PdO,P6/mmm,2,unstable,0.2494,skipped,False,,,, 2569,2026-10-03T03:27:40Z,autopilot,Ba2(MoH)3,Cm,16,unstable,0.2728,skipped,False,,,, 2570,2026-10-03T03:37:49Z,autopilot,NaCu2I,I-42d,16,unstable,0.228,skipped,False,,,, -2571,2026-10-03T03:47:58Z,autopilot,BaCdGePd2,P4/nmm,10,rock solid,-0.6186,new composition,True,pending,,queued, +2571,2026-10-03T03:47:58Z,autopilot,BaCdGePd2,P4/nmm,10,rock solid,-0.6186,new composition,True,pending,,pass,0.003 2572,2026-10-03T03:58:11Z,autopilot,W3Br5,P6_3/mcm,16,unstable,5.6246,skipped,False,,,, 2573,2026-10-03T04:08:43Z,autopilot,SrIn3Ni2,R-3m,36,borderline,-0.0238,skipped,False,,,, 2574,2026-10-03T04:18:49Z,autopilot,ZnAs4,Im-3m,10,unstable,0.3724,skipped,False,,,, @@ -5214,7 +5214,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca 5213,2026-10-30T13:37:23Z,autopilot,In3Cu3B,P6_3/mmc,14,unstable,0.1259,skipped,False,,,, 5214,2026-10-30T13:47:44Z,autopilot,AgI,P6/mmm,2,plausible,-0.1161,known,False,,,, 5215,2026-10-30T13:58:18Z,autopilot,Ta3B4,P6/mmm,7,plausible,-0.3392,new composition,True,pending,,, -5216,2026-10-30T14:09:13Z,autopilot,Rb2TiVI6,Fm-3m,40,rock solid,-1.0365,new composition,True,pending,,, +5216,2026-10-30T14:09:13Z,autopilot,Rb2TiVI6,Fm-3m,40,rock solid,-1.0365,new composition,True,done,0.2962,, 5217,2026-10-30T14:21:40Z,autopilot,Cd2Te5W2,Cm,18,unstable,0.123,skipped,False,,,, 5218,2026-10-30T14:33:24Z,autopilot,Ge3O2,P-3m1,5,plausible,-0.3954,new composition,True,pending,,, 5219,2026-10-30T14:43:56Z,autopilot,SrZnAs2,I4/mmm,8,plausible,-0.2696,known,False,,,, @@ -5310,7 +5310,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca 5309,2026-10-31T13:41:29Z,autopilot,Ac4LaTb5,C2/m,20,unstable,0.0796,skipped,False,,,, 5310,2026-10-31T13:51:41Z,autopilot,LaTbPr2,R-3m,12,borderline,-0.0075,skipped,False,,,, 5311,2026-10-31T14:02:45Z,autopilot,RbLaSnTe3,Cmcm,24,rock solid,-0.9694,known,False,,,, -5312,2026-10-31T14:13:18Z,autopilot,Cd2Ni2F5,P4/mmm,9,rock solid,-1.0316,new composition,True,pending,,, +5312,2026-10-31T14:13:18Z,autopilot,Cd2Ni2F5,P4/mmm,9,rock solid,-1.0316,new composition,True,done,0.9306,, 5313,2026-10-31T14:23:33Z,autopilot,CrBr,Pm-3m,2,unstable,3.9737,skipped,False,,,, 5314,2026-10-31T14:33:59Z,autopilot,SrTlAgSn,F-43m,16,plausible,-0.2761,known,False,,,, 5315,2026-10-31T14:46:42Z,autopilot,Zr(VAs)2,I4/mmm,10,plausible,-0.2701,known,False,,,, @@ -5372,7 +5372,7 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca 5371,2026-11-01T02:36:33Z,autopilot,Ca(ZnIn)2,I4/mmm,20,plausible,-0.218,new structure,True,pending,,, 5372,2026-11-01T02:48:35Z,autopilot,Fe2Co3Te,P6_3/mmc,12,unstable,0.2317,skipped,False,,,, 5373,2026-11-01T03:01:14Z,autopilot,Ca,P4/nmm,2,unstable,0.379,skipped,False,,,, -5374,2026-11-01T03:20:23Z,autopilot,Al2Ag2Pd2O3,P2/m,9,rock solid,-1.1758,new composition,True,running,,, +5374,2026-11-01T03:20:23Z,autopilot,Al2Ag2Pd2O3,P2/m,9,rock solid,-1.1758,new composition,True,done,0.609,, 5375,2026-11-01T03:40:18Z,autopilot,Be3O,Cmcm,8,rock solid,-1.0103,new composition,True,pending,,, 5376,2026-11-01T03:57:02Z,autopilot,Na2In12Ga,P4/nbm,30,borderline,-0.0276,skipped,False,,,, 5377,2026-11-01T04:08:46Z,autopilot,PmDyMgAl,F-43m,16,plausible,-0.2698,known,False,,,, @@ -5404,3 +5404,70 @@ id,created,origin,formula,spacegroup,natoms,ml_verdict,e_form_eV_atom,novelty,ca 5403,2026-11-01T16:58:07Z,autopilot,CaSi,P-6m2,2,borderline,-0.0077,skipped,False,,,, 5404,2026-11-01T17:08:29Z,autopilot,SrCa2NiSn,P4/mmm,5,plausible,-0.2788,known,False,,,, 5405,2026-11-01T17:33:54Z,autopilot,La6PmNd,P4/mmm,8,borderline,-0.0111,skipped,False,,,, +5406,2026-11-01T17:54:39Z,autopilot,Rb2AgMoC2,P4/mmm,6,falls apart,1.0061,skipped,False,,,, +5407,2026-11-01T18:05:12Z,autopilot,Pm4Pr3Tl,Pmmn,16,borderline,-0.0837,skipped,False,,,, +5408,2026-11-01T18:20:04Z,autopilot,Nb3SnSe6,P2_1/m,20,rock solid,-0.754,new composition,True,pending,,, +5409,2026-11-01T18:30:40Z,autopilot,Y5Pb3,Cmmm,16,plausible,-0.4335,new composition,True,pending,,, +5410,2026-11-01T18:41:23Z,autopilot,Mg6V,I4/mmm,14,unstable,0.6075,skipped,False,,,, +5411,2026-11-01T18:52:43Z,autopilot,PtI4,Pmma,10,plausible,-0.184,new structure,True,pending,,, +5412,2026-11-01T19:09:29Z,autopilot,Rb4HgN2,Pmm2,7,unstable,0.7443,skipped,False,,,, +5413,2026-11-01T19:23:22Z,autopilot,Y5Tl3,P6_3/mcm,16,plausible,-0.3671,known,False,,,, +5414,2026-11-01T19:34:28Z,autopilot,Cr(HS)2,P-3m1,5,borderline,-0.0947,skipped,False,,,, +5415,2026-11-01T19:45:53Z,autopilot,Te2Pt,P-6m2,3,plausible,-0.1123,new structure,True,pending,,, +5416,2026-11-01T19:58:01Z,autopilot,Ta3SnSe6,P2_1/m,20,rock solid,-0.6179,new composition,True,pending,,, +5417,2026-11-01T20:08:23Z,autopilot,Ba2ZnAg2,I4/mmm,10,plausible,-0.1051,known,False,,,, +5418,2026-11-01T20:18:56Z,autopilot,TaMo6,P4/mmm,7,unstable,0.3787,skipped,False,,,, +5419,2026-11-01T20:29:27Z,autopilot,Li2FeSO,P4/mmm,5,rock solid,-0.9181,new composition,True,pending,,, +5420,2026-11-01T20:41:12Z,autopilot,V3As2,Pmma,10,unstable,0.099,skipped,False,,,, +5421,2026-11-01T20:53:56Z,autopilot,Fe(Te2Mo)2,I4/mmm,14,unstable,0.6024,skipped,False,,,, +5422,2026-11-01T21:21:52Z,autopilot,Ti3Rh4,I4/mmm,14,rock solid,-0.5741,new composition,True,pending,,, +5423,2026-11-01T21:32:26Z,autopilot,TbHo2Ni,R3m,12,plausible,-0.1114,known,False,,,, +5424,2026-11-01T21:43:52Z,autopilot,HfNi2Ge3,Pmc2_1,12,plausible,-0.3498,new composition,True,pending,,, +5425,2026-11-01T21:54:45Z,autopilot,Rb2BaTlCl,P4/mmm,5,plausible,-0.3886,new composition,True,pending,,, +5426,2026-11-01T22:07:53Z,autopilot,Cs2Hg3O4,Immm,18,rock solid,-0.7975,new composition,True,pending,,, +5427,2026-11-01T22:20:24Z,autopilot,Na2TlAu,Pmma,8,plausible,-0.2127,new structure,True,pending,,, +5428,2026-11-01T22:31:28Z,autopilot,Na2Cu2Ge,P4/mbm,10,unstable,0.0733,skipped,False,,,, +5429,2026-11-01T22:42:48Z,autopilot,LiMg2Sc,R-3m,12,borderline,0.0167,skipped,False,,,, +5430,2026-11-01T22:53:31Z,autopilot,Tb(SmTm4)3,P4/mmm,16,borderline,0.0226,skipped,False,,,, +5431,2026-11-01T23:04:12Z,autopilot,Hf2Ga5,P4/mbm,14,plausible,-0.3124,new composition,True,pending,,, +5432,2026-11-01T23:19:24Z,autopilot,TlCr5Se8,P6mm,14,borderline,-0.0109,skipped,False,,,, +5433,2026-11-01T23:31:10Z,autopilot,CsBa2TlIr,P4/mmm,5,borderline,-0.0183,skipped,False,,,, +5434,2026-11-01T23:42:02Z,autopilot,RbCaY,P-6m2,6,unstable,0.3297,skipped,False,,,, +5435,2026-11-02T00:07:38Z,autopilot,Na(MnSe2)5,P2/m,16,plausible,-0.4654,new composition,True,pending,,, +5436,2026-11-02T00:24:26Z,autopilot,TbPm14Er,P4/mmm,16,borderline,0.0017,skipped,False,,,, +5437,2026-11-02T00:39:09Z,autopilot,Ru3Pb7,P6_3mc,20,unstable,0.3159,skipped,False,,,, +5438,2026-11-02T00:54:07Z,autopilot,Ce3Co4,P-3m1,7,unstable,0.1776,skipped,False,,,, +5439,2026-11-02T01:08:27Z,autopilot,Y5(TmTh)2,Ima2,36,unstable,0.2629,skipped,False,,,, +5440,2026-11-02T01:24:23Z,autopilot,Sr5Ga9,P6mm,14,borderline,0.0011,skipped,False,,,, +5441,2026-11-02T01:53:13Z,autopilot,AlH5S,Cm,14,plausible,-0.1215,new composition,True,pending,,, +5442,2026-11-02T02:11:43Z,autopilot,Cs2Pd3Se4,Pm,9,plausible,-0.4421,new composition,True,pending,,, +5443,2026-11-02T02:32:34Z,autopilot,Ba3NaCd,Cmcm,20,plausible,-0.1152,new structure,True,pending,,, +5444,2026-11-02T02:53:14Z,autopilot,Fe3Ag3O5,P-62m,11,borderline,0.0139,skipped,False,,,, +5445,2026-11-02T03:04:52Z,autopilot,Y7Os3,P6_3mc,20,plausible,-0.1984,known,False,,,, +5446,2026-11-02T03:15:35Z,autopilot,Ti2Si,P4/mmm,3,unstable,0.0903,skipped,False,,,, +5447,2026-11-02T03:28:08Z,autopilot,LaZnGa,F-43m,12,plausible,-0.4121,known,False,,,, +5448,2026-11-02T03:39:29Z,autopilot,Li2TlH6Ir,P-3m1,10,plausible,-0.3064,known,False,,,, +5449,2026-11-02T03:52:04Z,autopilot,Na3Sr2IrO6,C2/m,24,rock solid,-1.8646,known,False,,,, +5450,2026-11-02T04:03:09Z,autopilot,Tb2Nd2Er,C2/c,20,borderline,0.0048,skipped,False,,,, +5451,2026-11-02T04:24:16Z,autopilot,Ba(TaS2)3,P2_1/m,20,rock solid,-1.4998,new composition,True,done,0.1623,, +5452,2026-11-02T04:42:10Z,autopilot,Bi2F5,P31m,14,rock solid,-2.4341,new structure,True,done,0.3185,, +5453,2026-11-02T04:59:08Z,autopilot,FeWS4,P2_1/c,12,rock solid,-0.7511,new composition,True,pending,,, +5454,2026-11-02T05:10:31Z,autopilot,SrAcSnSb,F-43m,16,rock solid,-0.7071,known,False,,,, +5455,2026-11-02T05:21:39Z,autopilot,SrLa2CoGe,P4/mmm,5,plausible,-0.1663,new composition,True,pending,,, +5456,2026-11-02T05:33:59Z,autopilot,Cs(CrS2)4,P-31m,13,rock solid,-0.9342,new composition,True,pending,,, +5457,2026-11-02T05:44:37Z,autopilot,Tb4Y10Er,I4/m,30,unstable,0.7379,skipped,False,,,, +5458,2026-11-02T06:01:35Z,autopilot,GaPtC,C2/m,12,unstable,0.1288,skipped,False,,,, +5459,2026-11-02T06:12:40Z,autopilot,AcYMgPb,F-43m,16,plausible,-0.2677,known,False,,,, +5460,2026-11-02T06:26:31Z,autopilot,PmEr2InAu4,R-3m,24,rock solid,-0.7647,known,False,,,, +5461,2026-11-02T06:40:01Z,autopilot,KCd2Ga,Fm-3m,16,unstable,0.0535,skipped,False,,,, +5462,2026-11-02T06:53:10Z,autopilot,TbNdEr2,Fm-3m,16,unstable,0.1091,skipped,False,,,, +5463,2026-11-02T13:03:56Z,autopilot,Rb(CoS)4,I4/m,18,rock solid,-0.7794,new composition,True,pending,,, +5464,2026-11-02T13:17:39Z,autopilot,Sn3Mo5,P6_3/mcm,16,unstable,0.3242,skipped,False,,,, +5465,2026-11-02T13:30:09Z,autopilot,La9Pr11Dy4,Cmmm,48,borderline,0.0366,skipped,False,,,, +5466,2026-11-02T13:41:21Z,autopilot,Rb3Ag7,P6mm,10,unstable,0.2593,skipped,False,,,, +5467,2026-11-02T14:11:44Z,autopilot,SbH9,P6/mmm,10,unstable,0.6851,skipped,False,,,, +5468,2026-11-02T14:24:37Z,autopilot,Pr4SnPbO,Cmcm,28,rock solid,-1.2741,known,False,,,, +5469,2026-11-02T14:38:20Z,autopilot,TiCl3,P6/mmm,8,rock solid,-1.4247,known,False,,,, +5470,2026-11-02T14:53:02Z,autopilot,CaTbEuTl,F-43m,16,borderline,-0.0945,skipped,False,,,, +5471,2026-11-02T15:09:21Z,autopilot,Cd(ReS4)2,P-3m1,11,rock solid,-0.5344,new composition,True,pending,,, +5472,2026-11-02T15:21:17Z,autopilot,MgCrSb2,Immm,8,unstable,0.1326,skipped,False,,,, diff --git a/structures.jsonl.gz b/structures.jsonl.gz index be6d7b6ab789d587d97c2604c786f592ddd8d7c4..5e5d89796662b775203c7ced96fa775223349745 100644 --- a/structures.jsonl.gz +++ b/structures.jsonl.gz @@ -1,3 +1,3 @@ version https://git-lfs.github.com/spec/v1 -oid sha256:700c3eed30ef7ca66e97ca27811f8090949f4426463b061b845386df8abfdddc -size 1211782 +oid sha256:5f700831335809fd56e992a949dc176bdd63d938c3e08bfca7988d4c10072285 +size 1229303