Dos plot problem with QE #152
Comments
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Hey SubeenLim, From first glance everything looks correct to me. I have a few questions: What is your version of quantum espresso? Did you run the calculations in the order below scf->nscf->projwfc? Here is an example of my submission script #PBS -N pyprocar_qe
#PBS -q comm_small_day
#PBS -l walltime=24:00:00
#PBS -l nodes=1:ppn=20
source ~/.bashrc
cd $PBS_O_WORKDIR
mpirun -np 20 pw.x <scf.in> scf.out
mpirun -np 20 pw.x <nscf.in> nscf.out
mpirun -np 20 projwfc.x <pdos.in> pdos.outLogan Lang |
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Thank you for your reply, My MoP structure was relaxed using the vc-relax(full relaxation). When I calculated the not relaxed structure, "Error in routine d_matrix (3):167 D_S (l=3) for this symmetry operation is not orthogonal" erroe code did not happen. So I add 'lsym = .true.' And both mop.k.pdos_atm and mop.k.pdos_tot were generated well. I have another question. |
So I did some reading on this error, another QE user had the same issue and the issue turned out to be a problem with a symmetrization of hexagonal systems when
The units are <html>
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ibravINTEGERStatus:REQUIRED Bravais-lattice index. Optional only if space_group is set. If ibrav /= 0, specify EITHER [ celldm(1)-celldm(6) ] OR [ A, B, C, cosAB, cosAC, cosBC ] but NOT both. The lattice parameter "alat" is set to alat = celldm(1) (in a.u.) or alat = A (in Angstrom); see below for the other parameters. For ibrav=0 specify the lattice vectors in CELL_PARAMETERS, optionally the lattice parameter alat = celldm(1) (in a.u.) or = A (in Angstrom). If not specified, the lattice parameter is taken from CELL_PARAMETERS IMPORTANT NOTICE 1: with ibrav=0 lattice vectors must be given with a sufficiently large number of digits and with the correct symmetry, or else symmetry detection may fail and strange problems may arise in symmetrization. IMPORTANT NOTICE 2: do not use celldm(1) or A as a.u. to Ang conversion factor, use the true lattice parameters or nothing, specify units in CELL_PARAMETERS and ATOMIC_POSITIONS ibrav structure celldm(2)-celldm(6) or: b,c,cosbc,cosac,cosab 0 free crystal axis provided in input: see card CELL_PARAMETERS 1 cubic P (sc) v1 = a(1,0,0), v2 = a(0,1,0), v3 = a(0,0,1) 2 cubic F (fcc) v1 = (a/2)(-1,0,1), v2 = (a/2)(0,1,1), v3 = (a/2)(-1,1,0) 3 cubic I (bcc) v1 = (a/2)(1,1,1), v2 = (a/2)(-1,1,1), v3 = (a/2)(-1,-1,1) -3 cubic I (bcc), more symmetric axis: v1 = (a/2)(-1,1,1), v2 = (a/2)(1,-1,1), v3 = (a/2)(1,1,-1) 4 Hexagonal and Trigonal P celldm(3)=c/a v1 = a(1,0,0), v2 = a(-1/2,sqrt(3)/2,0), v3 = a(0,0,c/a) 5 Trigonal R, 3fold axis c celldm(4)=cos(gamma) The crystallographic vectors form a three-fold star around the z-axis, the primitive cell is a simple rhombohedron: v1 = a(tx,-ty,tz), v2 = a(0,2ty,tz), v3 = a(-tx,-ty,tz) where c=cos(gamma) is the cosine of the angle gamma between any pair of crystallographic vectors, tx, ty, tz are: tx=sqrt((1-c)/2), ty=sqrt((1-c)/6), tz=sqrt((1+2c)/3) -5 Trigonal R, 3fold axis <111> celldm(4)=cos(gamma) The crystallographic vectors form a three-fold star around <111>. Defining a' = a/sqrt(3) : v1 = a' (u,v,v), v2 = a' (v,u,v), v3 = a' (v,v,u) where u and v are defined as u = tz - 2*sqrt(2)*ty, v = tz + sqrt(2)*ty and tx, ty, tz as for case ibrav=5 Note: if you prefer x,y,z as axis in the cubic limit, set u = tz + 2*sqrt(2)*ty, v = tz - sqrt(2)*ty See also the note in Modules/latgen.f90 6 Tetragonal P (st) celldm(3)=c/a v1 = a(1,0,0), v2 = a(0,1,0), v3 = a(0,0,c/a) 7 Tetragonal I (bct) celldm(3)=c/a v1=(a/2)(1,-1,c/a), v2=(a/2)(1,1,c/a), v3=(a/2)(-1,-1,c/a) 8 Orthorhombic P celldm(2)=b/a celldm(3)=c/a v1 = (a,0,0), v2 = (0,b,0), v3 = (0,0,c) 9 Orthorhombic base-centered(bco) celldm(2)=b/a celldm(3)=c/a v1 = (a/2, b/2,0), v2 = (-a/2,b/2,0), v3 = (0,0,c) -9 as 9, alternate description v1 = (a/2,-b/2,0), v2 = (a/2, b/2,0), v3 = (0,0,c) 91 Orthorhombic one-face base-centered A-type celldm(2)=b/a celldm(3)=c/a v1 = (a, 0, 0), v2 = (0,b/2,-c/2), v3 = (0,b/2,c/2) 10 Orthorhombic face-centered celldm(2)=b/a celldm(3)=c/a v1 = (a/2,0,c/2), v2 = (a/2,b/2,0), v3 = (0,b/2,c/2) 11 Orthorhombic body-centered celldm(2)=b/a celldm(3)=c/a v1=(a/2,b/2,c/2), v2=(-a/2,b/2,c/2), v3=(-a/2,-b/2,c/2) 12 Monoclinic P, unique axis c celldm(2)=b/a celldm(3)=c/a, celldm(4)=cos(ab) v1=(a,0,0), v2=(b*cos(gamma),b*sin(gamma),0), v3 = (0,0,c) where gamma is the angle between axis a and b. -12 Monoclinic P, unique axis b celldm(2)=b/a celldm(3)=c/a, celldm(5)=cos(ac) v1 = (a,0,0), v2 = (0,b,0), v3 = (c*cos(beta),0,c*sin(beta)) where beta is the angle between axis a and c 13 Monoclinic base-centered celldm(2)=b/a (unique axis c) celldm(3)=c/a, celldm(4)=cos(gamma) v1 = ( a/2, 0, -c/2), v2 = (b*cos(gamma), b*sin(gamma), 0 ), v3 = ( a/2, 0, c/2), where gamma=angle between axis a and b projected on xy plane -13 Monoclinic base-centered celldm(2)=b/a (unique axis b) celldm(3)=c/a, celldm(5)=cos(beta) v1 = ( a/2, b/2, 0), v2 = ( -a/2, b/2, 0), v3 = (c*cos(beta), 0, c*sin(beta)), where beta=angle between axis a and c projected on xz plane IMPORTANT NOTICE: until QE v.6.4.1, axis for ibrav=-13 had a different definition: v1(old) =-v2(now), v2(old) = v1(now) 14 Triclinic celldm(2)= b/a, celldm(3)= c/a, celldm(4)= cos(bc), celldm(5)= cos(ac), celldm(6)= cos(ab) v1 = (a, 0, 0), v2 = (b*cos(gamma), b*sin(gamma), 0) v3 = (c*cos(beta), c*(cos(alpha)-cos(beta)cos(gamma))/sin(gamma), c*sqrt( 1 + 2*cos(alpha)cos(beta)cos(gamma) - cos(alpha)^2-cos(beta)^2-cos(gamma)^2 )/sin(gamma) ) where alpha is the angle between axis b and c beta is the angle between axis a and c gamma is the angle between axis a and b [Back to Top]Either:celldm(i), i=1,6REALSee:ibravCrystallographic constants - see the ibrav variable. Specify either these OR A,B,C,cosAB,cosBC,cosAC NOT both. Only needed values (depending on "ibrav") must be specified alat = celldm(1) is the lattice parameter "a" (in BOHR) If ibrav==0, only celldm(1) is used if present; cell vectors are read from card CELL_PARAMETERS [Back to Top]Or:A, B, C, cosAB, cosAC, cosBCREALSee:ibravTraditional crystallographic constants: a,b,c in ANGSTROM cosAB = cosine of the angle between axis a and b (gamma) cosAC = cosine of the angle between axis a and c (beta) cosBC = cosine of the angle between axis b and c (alpha) The axis are chosen according to the value of ibrav. Specify either these OR celldm but NOT both. Only needed values (depending on ibrav) must be specified. The lattice parameter alat = A (in ANGSTROM ). If ibrav == 0, only A is used if present, and cell vectors are read from card CELL_PARAMETERS. | ibrav | INTEGER | Status: | REQUIRED | Bravais-lattice index. Optional only if space_group is set. If ibrav /= 0, specify EITHER [ celldm(1)-celldm(6) ] OR [ A, B, C, cosAB, cosAC, cosBC ] but NOT both. The lattice parameter "alat" is set to alat = celldm(1) (in a.u.) or alat = A (in Angstrom); see below for the other parameters. For ibrav=0 specify the lattice vectors in CELL_PARAMETERS, optionally the lattice parameter alat = celldm(1) (in a.u.) or = A (in Angstrom). If not specified, the lattice parameter is taken from CELL_PARAMETERS IMPORTANT NOTICE 1: with ibrav=0 lattice vectors must be given with a sufficiently large number of digits and with the correct symmetry, or else symmetry detection may fail and strange problems may arise in symmetrization. IMPORTANT NOTICE 2: do not use celldm(1) or A as a.u. to Ang conversion factor, use the true lattice parameters or nothing, specify units in CELL_PARAMETERS and ATOMIC_POSITIONS ibrav structure celldm(2)-celldm(6) or: b,c,cosbc,cosac,cosab 0 free crystal axis provided in input: see card CELL_PARAMETERS 1 cubic P (sc) v1 = a(1,0,0), v2 = a(0,1,0), v3 = a(0,0,1) 2 cubic F (fcc) v1 = (a/2)(-1,0,1), v2 = (a/2)(0,1,1), v3 = (a/2)(-1,1,0) 3 cubic I (bcc) v1 = (a/2)(1,1,1), v2 = (a/2)(-1,1,1), v3 = (a/2)(-1,-1,1) -3 cubic I (bcc), more symmetric axis: v1 = (a/2)(-1,1,1), v2 = (a/2)(1,-1,1), v3 = (a/2)(1,1,-1) 4 Hexagonal and Trigonal P celldm(3)=c/a v1 = a(1,0,0), v2 = a(-1/2,sqrt(3)/2,0), v3 = a(0,0,c/a) 5 Trigonal R, 3fold axis c celldm(4)=cos(gamma) The crystallographic vectors form a three-fold star around the z-axis, the primitive cell is a simple rhombohedron: v1 = a(tx,-ty,tz), v2 = a(0,2ty,tz), v3 = a(-tx,-ty,tz) where c=cos(gamma) is the cosine of the angle gamma between any pair of crystallographic vectors, tx, ty, tz are: tx=sqrt((1-c)/2), ty=sqrt((1-c)/6), tz=sqrt((1+2c)/3) -5 Trigonal R, 3fold axis <111> celldm(4)=cos(gamma) The crystallographic vectors form a three-fold star around <111>. Defining a' = a/sqrt(3) : v1 = a' (u,v,v), v2 = a' (v,u,v), v3 = a' (v,v,u) where u and v are defined as u = tz - 2*sqrt(2)*ty, v = tz + sqrt(2)*ty and tx, ty, tz as for case ibrav=5 Note: if you prefer x,y,z as axis in the cubic limit, set u = tz + 2*sqrt(2)*ty, v = tz - sqrt(2)*ty See also the note in Modules/latgen.f90 6 Tetragonal P (st) celldm(3)=c/a v1 = a(1,0,0), v2 = a(0,1,0), v3 = a(0,0,c/a) 7 Tetragonal I (bct) celldm(3)=c/a v1=(a/2)(1,-1,c/a), v2=(a/2)(1,1,c/a), v3=(a/2)(-1,-1,c/a) 8 Orthorhombic P celldm(2)=b/a celldm(3)=c/a v1 = (a,0,0), v2 = (0,b,0), v3 = (0,0,c) 9 Orthorhombic base-centered(bco) celldm(2)=b/a celldm(3)=c/a v1 = (a/2, b/2,0), v2 = (-a/2,b/2,0), v3 = (0,0,c) -9 as 9, alternate description v1 = (a/2,-b/2,0), v2 = (a/2, b/2,0), v3 = (0,0,c) 91 Orthorhombic one-face base-centered A-type celldm(2)=b/a celldm(3)=c/a v1 = (a, 0, 0), v2 = (0,b/2,-c/2), v3 = (0,b/2,c/2) 10 Orthorhombic face-centered celldm(2)=b/a celldm(3)=c/a v1 = (a/2,0,c/2), v2 = (a/2,b/2,0), v3 = (0,b/2,c/2) 11 Orthorhombic body-centered celldm(2)=b/a celldm(3)=c/a v1=(a/2,b/2,c/2), v2=(-a/2,b/2,c/2), v3=(-a/2,-b/2,c/2) 12 Monoclinic P, unique axis c celldm(2)=b/a celldm(3)=c/a, celldm(4)=cos(ab) v1=(a,0,0), v2=(b*cos(gamma),b*sin(gamma),0), v3 = (0,0,c) where gamma is the angle between axis a and b. -12 Monoclinic P, unique axis b celldm(2)=b/a celldm(3)=c/a, celldm(5)=cos(ac) v1 = (a,0,0), v2 = (0,b,0), v3 = (c*cos(beta),0,c*sin(beta)) where beta is the angle between axis a and c 13 Monoclinic base-centered celldm(2)=b/a (unique axis c) celldm(3)=c/a, celldm(4)=cos(gamma) v1 = ( a/2, 0, -c/2), v2 = (b*cos(gamma), b*sin(gamma), 0 ), v3 = ( a/2, 0, c/2), where gamma=angle between axis a and b projected on xy plane -13 Monoclinic base-centered celldm(2)=b/a (unique axis b) celldm(3)=c/a, celldm(5)=cos(beta) v1 = ( a/2, b/2, 0), v2 = ( -a/2, b/2, 0), v3 = (c*cos(beta), 0, c*sin(beta)), where beta=angle between axis a and c projected on xz plane IMPORTANT NOTICE: until QE v.6.4.1, axis for ibrav=-13 had a different definition: v1(old) =-v2(now), v2(old) = v1(now) 14 Triclinic celldm(2)= b/a, celldm(3)= c/a, celldm(4)= cos(bc), celldm(5)= cos(ac), celldm(6)= cos(ab) v1 = (a, 0, 0), v2 = (b*cos(gamma), b*sin(gamma), 0) v3 = (c*cos(beta), c*(cos(alpha)-cos(beta)cos(gamma))/sin(gamma), c*sqrt( 1 + 2*cos(alpha)cos(beta)cos(gamma) - cos(alpha)^2-cos(beta)^2-cos(gamma)^2 )/sin(gamma) ) where alpha is the angle between axis b and c beta is the angle between axis a and c gamma is the angle between axis a and b | Either:celldm(i), i=1,6REALSee:ibravCrystallographic constants - see the ibrav variable. Specify either these OR A,B,C,cosAB,cosBC,cosAC NOT both. Only needed values (depending on "ibrav") must be specified alat = celldm(1) is the lattice parameter "a" (in BOHR) If ibrav==0, only celldm(1) is used if present; cell vectors are read from card CELL_PARAMETERS [Back to Top]Or:A, B, C, cosAB, cosAC, cosBCREALSee:ibravTraditional crystallographic constants: a,b,c in ANGSTROM cosAB = cosine of the angle between axis a and b (gamma) cosAC = cosine of the angle between axis a and c (beta) cosBC = cosine of the angle between axis b and c (alpha) The axis are chosen according to the value of ibrav. Specify either these OR celldm but NOT both. Only needed values (depending on ibrav) must be specified. The lattice parameter alat = A (in ANGSTROM ). If ibrav == 0, only A is used if present, and cell vectors are read from card CELL_PARAMETERS. | celldm(i), i=1,6 | REAL | See: | ibrav | Crystallographic constants - see the ibrav variable. Specify either these OR A,B,C,cosAB,cosBC,cosAC NOT both. Only needed values (depending on "ibrav") must be specified alat = celldm(1) is the lattice parameter "a" (in BOHR) If ibrav==0, only celldm(1) is used if present; cell vectors are read from card CELL_PARAMETERS | A, B, C, cosAB, cosAC, cosBC | REAL | See: | ibrav | Traditional crystallographic constants: a,b,c in ANGSTROM cosAB = cosine of the angle between axis a and b (gamma) cosAC = cosine of the angle between axis a and c (beta) cosBC = cosine of the angle between axis b and c (alpha) The axis are chosen according to the value of ibrav. Specify either these OR celldm but NOT both. Only needed values (depending on ibrav) must be specified. The lattice parameter alat = A (in ANGSTROM ). If ibrav == 0, only A is used if present, and cell vectors are read from card CELL_PARAMETERS.
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INTEGER
Status: | REQUIRED
Bravais-lattice index. Optional only if space_group is set. If ibrav /= 0, specify EITHER [ celldm(1)-celldm(6) ] OR [ A, B, C, cosAB, cosAC, cosBC ] but NOT both. The lattice parameter "alat" is set to alat = celldm(1) (in a.u.) or alat = A (in Angstrom); see below for the other parameters. For ibrav=0 specify the lattice vectors in CELL_PARAMETERS, optionally the lattice parameter alat = celldm(1) (in a.u.) or = A (in Angstrom). If not specified, the lattice parameter is taken from CELL_PARAMETERS IMPORTANT NOTICE 1: with ibrav=0 lattice vectors must be given with a sufficiently large number of digits and with the correct symmetry, or else symmetry detection may fail and strange problems may arise in symmetrization. IMPORTANT NOTICE 2: do not use celldm(1) or A as a.u. to Ang conversion factor, use the true lattice parameters or nothing, specify units in CELL_PARAMETERS and ATOMIC_POSITIONS ibrav structure celldm(2)-celldm(6) or: b,c,cosbc,cosac,cosab 0 free crystal axis provided in input: see card CELL_PARAMETERS 1 cubic P (sc) v1 = a(1,0,0), v2 = a(0,1,0), v3 = a(0,0,1) 2 cubic F (fcc) v1 = (a/2)(-1,0,1), v2 = (a/2)(0,1,1), v3 = (a/2)(-1,1,0) 3 cubic I (bcc) v1 = (a/2)(1,1,1), v2 = (a/2)(-1,1,1), v3 = (a/2)(-1,-1,1) -3 cubic I (bcc), more symmetric axis: v1 = (a/2)(-1,1,1), v2 = (a/2)(1,-1,1), v3 = (a/2)(1,1,-1) 4 Hexagonal and Trigonal P celldm(3)=c/a v1 = a(1,0,0), v2 = a(-1/2,sqrt(3)/2,0), v3 = a(0,0,c/a) 5 Trigonal R, 3fold axis c celldm(4)=cos(gamma) The crystallographic vectors form a three-fold star around the z-axis, the primitive cell is a simple rhombohedron: v1 = a(tx,-ty,tz), v2 = a(0,2ty,tz), v3 = a(-tx,-ty,tz) where c=cos(gamma) is the cosine of the angle gamma between any pair of crystallographic vectors, tx, ty, tz are: tx=sqrt((1-c)/2), ty=sqrt((1-c)/6), tz=sqrt((1+2c)/3) -5 Trigonal R, 3fold axis <111> celldm(4)=cos(gamma) The crystallographic vectors form a three-fold star around <111>. Defining a' = a/sqrt(3) : v1 = a' (u,v,v), v2 = a' (v,u,v), v3 = a' (v,v,u) where u and v are defined as u = tz - 2*sqrt(2)*ty, v = tz + sqrt(2)*ty and tx, ty, tz as for case ibrav=5 Note: if you prefer x,y,z as axis in the cubic limit, set u = tz + 2*sqrt(2)*ty, v = tz - sqrt(2)*ty See also the note in Modules/latgen.f90 6 Tetragonal P (st) celldm(3)=c/a v1 = a(1,0,0), v2 = a(0,1,0), v3 = a(0,0,c/a) 7 Tetragonal I (bct) celldm(3)=c/a v1=(a/2)(1,-1,c/a), v2=(a/2)(1,1,c/a), v3=(a/2)(-1,-1,c/a) 8 Orthorhombic P celldm(2)=b/a celldm(3)=c/a v1 = (a,0,0), v2 = (0,b,0), v3 = (0,0,c) 9 Orthorhombic base-centered(bco) celldm(2)=b/a celldm(3)=c/a v1 = (a/2, b/2,0), v2 = (-a/2,b/2,0), v3 = (0,0,c) -9 as 9, alternate description v1 = (a/2,-b/2,0), v2 = (a/2, b/2,0), v3 = (0,0,c) 91 Orthorhombic one-face base-centered A-type celldm(2)=b/a celldm(3)=c/a v1 = (a, 0, 0), v2 = (0,b/2,-c/2), v3 = (0,b/2,c/2) 10 Orthorhombic face-centered celldm(2)=b/a celldm(3)=c/a v1 = (a/2,0,c/2), v2 = (a/2,b/2,0), v3 = (0,b/2,c/2) 11 Orthorhombic body-centered celldm(2)=b/a celldm(3)=c/a v1=(a/2,b/2,c/2), v2=(-a/2,b/2,c/2), v3=(-a/2,-b/2,c/2) 12 Monoclinic P, unique axis c celldm(2)=b/a celldm(3)=c/a, celldm(4)=cos(ab) v1=(a,0,0), v2=(b*cos(gamma),b*sin(gamma),0), v3 = (0,0,c) where gamma is the angle between axis a and b. -12 Monoclinic P, unique axis b celldm(2)=b/a celldm(3)=c/a, celldm(5)=cos(ac) v1 = (a,0,0), v2 = (0,b,0), v3 = (c*cos(beta),0,c*sin(beta)) where beta is the angle between axis a and c 13 Monoclinic base-centered celldm(2)=b/a (unique axis c) celldm(3)=c/a, celldm(4)=cos(gamma) v1 = ( a/2, 0, -c/2), v2 = (b*cos(gamma), b*sin(gamma), 0 ), v3 = ( a/2, 0, c/2), where gamma=angle between axis a and b projected on xy plane -13 Monoclinic base-centered celldm(2)=b/a (unique axis b) celldm(3)=c/a, celldm(5)=cos(beta) v1 = ( a/2, b/2, 0), v2 = ( -a/2, b/2, 0), v3 = (c*cos(beta), 0, c*sin(beta)), where beta=angle between axis a and c projected on xz plane IMPORTANT NOTICE: until QE v.6.4.1, axis for ibrav=-13 had a different definition: v1(old) =-v2(now), v2(old) = v1(now) 14 Triclinic celldm(2)= b/a, celldm(3)= c/a, celldm(4)= cos(bc), celldm(5)= cos(ac), celldm(6)= cos(ab) v1 = (a, 0, 0), v2 = (b*cos(gamma), b*sin(gamma), 0) v3 = (c*cos(beta), c*(cos(alpha)-cos(beta)cos(gamma))/sin(gamma), c*sqrt( 1 + 2*cos(alpha)cos(beta)cos(gamma) - cos(alpha)^2-cos(beta)^2-cos(gamma)^2 )/sin(gamma) ) where alpha is the angle between axis b and c beta is the angle between axis a and c gamma is the angle between axis a and b
Either:celldm(i), i=1,6REALSee:ibravCrystallographic constants - see the ibrav variable. Specify either these OR A,B,C,cosAB,cosBC,cosAC NOT both. Only needed values (depending on "ibrav") must be specified alat = celldm(1) is the lattice parameter "a" (in BOHR) If ibrav==0, only celldm(1) is used if present; cell vectors are read from card CELL_PARAMETERS [Back to Top]Or:A, B, C, cosAB, cosAC, cosBCREALSee:ibravTraditional crystallographic constants: a,b,c in ANGSTROM cosAB = cosine of the angle between axis a and b (gamma) cosAC = cosine of the angle between axis a and c (beta) cosBC = cosine of the angle between axis b and c (alpha) The axis are chosen according to the value of ibrav. Specify either these OR celldm but NOT both. Only needed values (depending on ibrav) must be specified. The lattice parameter alat = A (in ANGSTROM ). If ibrav == 0, only A is used if present, and cell vectors are read from card CELL_PARAMETERS. | REAL | See: | ibrav | Crystallographic constants - see the ibrav variable. Specify either these OR A,B,C,cosAB,cosBC,cosAC NOT both. Only needed values (depending on "ibrav") must be specified alat = celldm(1) is the lattice parameter "a" (in BOHR) If ibrav==0, only celldm(1) is used if present; cell vectors are read from card CELL_PARAMETERS | REAL | See: | ibrav | Traditional crystallographic constants: a,b,c in ANGSTROM cosAB = cosine of the angle between axis a and b (gamma) cosAC = cosine of the angle between axis a and c (beta) cosBC = cosine of the angle between axis b and c (alpha) The axis are chosen according to the value of ibrav. Specify either these OR celldm but NOT both. Only needed values (depending on ibrav) must be specified. The lattice parameter alat = A (in ANGSTROM ). If ibrav == 0, only A is used if present, and cell vectors are read from card CELL_PARAMETERS.
REAL
See: | ibrav
Crystallographic constants - see the ibrav variable. Specify either these OR A,B,C,cosAB,cosBC,cosAC NOT both. Only needed values (depending on "ibrav") must be specified alat = celldm(1) is the lattice parameter "a" (in BOHR) If ibrav==0, only celldm(1) is used if present; cell vectors are read from card CELL_PARAMETERS
REAL
See: | ibrav
Traditional crystallographic constants: a,b,c in ANGSTROM cosAB = cosine of the angle between axis a and b (gamma) cosAC = cosine of the angle between axis a and c (beta) cosBC = cosine of the angle between axis b and c (alpha) The axis are chosen according to the value of ibrav. Specify either these OR celldm but NOT both. Only needed values (depending on ibrav) must be specified. The lattice parameter alat = A (in ANGSTROM ). If ibrav == 0, only A is used if present, and cell vectors are read from card CELL_PARAMETERS.
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```ibrav INTEGER
Status: REQUIRED
Bravais-lattice index. Optional only if space_group is set.
If ibrav /= 0, specify EITHER [ [celldm](https://www.quantum-espresso.org/Doc/INPUT_PW.html#celldm)(1)-[celldm](https://www.quantum-espresso.org/Doc/INPUT_PW.html#celldm)(6) ]
OR [ [A](https://www.quantum-espresso.org/Doc/INPUT_PW.html#A), [B](https://www.quantum-espresso.org/Doc/INPUT_PW.html#B), [C](https://www.quantum-espresso.org/Doc/INPUT_PW.html#C), [cosAB](https://www.quantum-espresso.org/Doc/INPUT_PW.html#cosAB), [cosAC](https://www.quantum-espresso.org/Doc/INPUT_PW.html#cosAC), [cosBC](https://www.quantum-espresso.org/Doc/INPUT_PW.html#cosBC) ]
but NOT both. The lattice parameter "alat" is set to
alat = celldm(1) (in a.u.) or alat = A (in Angstrom);
see below for the other parameters.
For ibrav=0 specify the lattice vectors in [CELL_PARAMETERS](https://www.quantum-espresso.org/Doc/INPUT_PW.html#CELL_PARAMETERS),
optionally the lattice parameter alat = celldm(1) (in a.u.)
or = A (in Angstrom). If not specified, the lattice parameter is
taken from [CELL_PARAMETERS](https://www.quantum-espresso.org/Doc/INPUT_PW.html#CELL_PARAMETERS)
IMPORTANT NOTICE 1:
with ibrav=0 lattice vectors must be given with a sufficiently large
number of digits and with the correct symmetry, or else symmetry
detection may fail and strange problems may arise in symmetrization.
IMPORTANT NOTICE 2:
do not use celldm(1) or A as a.u. to Ang conversion factor,
use the true lattice parameters or nothing,
specify units in [CELL_PARAMETERS](https://www.quantum-espresso.org/Doc/INPUT_PW.html#CELL_PARAMETERS) and [ATOMIC_POSITIONS](https://www.quantum-espresso.org/Doc/INPUT_PW.html#ATOMIC_POSITIONS)
ibrav structure celldm(2)-celldm(6)
or: b,c,cosbc,cosac,cosab
0 free
crystal axis provided in input: see card [CELL_PARAMETERS](https://www.quantum-espresso.org/Doc/INPUT_PW.html#CELL_PARAMETERS)
1 cubic P (sc)
v1 = a(1,0,0), v2 = a(0,1,0), v3 = a(0,0,1)
2 cubic F (fcc)
v1 = (a/2)(-1,0,1), v2 = (a/2)(0,1,1), v3 = (a/2)(-1,1,0)
3 cubic I (bcc)
v1 = (a/2)(1,1,1), v2 = (a/2)(-1,1,1), v3 = (a/2)(-1,-1,1)
-3 cubic I (bcc), more symmetric axis:
v1 = (a/2)(-1,1,1), v2 = (a/2)(1,-1,1), v3 = (a/2)(1,1,-1)
4 Hexagonal and Trigonal P celldm(3)=c/a
v1 = a(1,0,0), v2 = a(-1/2,sqrt(3)/2,0), v3 = a(0,0,c/a)
5 Trigonal R, 3fold axis c celldm(4)=cos(gamma)
The crystallographic vectors form a three-fold star around
the z-axis, the primitive cell is a simple rhombohedron:
v1 = a(tx,-ty,tz), v2 = a(0,2ty,tz), v3 = a(-tx,-ty,tz)
where c=cos(gamma) is the cosine of the angle gamma between
any pair of crystallographic vectors, tx, ty, tz are:
tx=sqrt((1-c)/2), ty=sqrt((1-c)/6), tz=sqrt((1+2c)/3)
-5 Trigonal R, 3fold axis <111> celldm(4)=cos(gamma)
The crystallographic vectors form a three-fold star around
<111>. Defining a' = a/sqrt(3) :
v1 = a' (u,v,v), v2 = a' (v,u,v), v3 = a' (v,v,u)
where u and v are defined as
u = tz - 2*sqrt(2)*ty, v = tz + sqrt(2)*ty
and tx, ty, tz as for case ibrav=5
Note: if you prefer x,y,z as axis in the cubic limit,
set u = tz + 2*sqrt(2)*ty, v = tz - sqrt(2)*ty
See also the note in Modules/latgen.f90
6 Tetragonal P (st) celldm(3)=c/a
v1 = a(1,0,0), v2 = a(0,1,0), v3 = a(0,0,c/a)
7 Tetragonal I (bct) celldm(3)=c/a
v1=(a/2)(1,-1,c/a), v2=(a/2)(1,1,c/a), v3=(a/2)(-1,-1,c/a)
8 Orthorhombic P celldm(2)=b/a
celldm(3)=c/a
v1 = (a,0,0), v2 = (0,b,0), v3 = (0,0,c)
9 Orthorhombic base-centered(bco) celldm(2)=b/a
celldm(3)=c/a
v1 = (a/2, b/2,0), v2 = (-a/2,b/2,0), v3 = (0,0,c)
-9 as 9, alternate description
v1 = (a/2,-b/2,0), v2 = (a/2, b/2,0), v3 = (0,0,c)
91 Orthorhombic one-face base-centered A-type
celldm(2)=b/a
celldm(3)=c/a
v1 = (a, 0, 0), v2 = (0,b/2,-c/2), v3 = (0,b/2,c/2)
10 Orthorhombic face-centered celldm(2)=b/a
celldm(3)=c/a
v1 = (a/2,0,c/2), v2 = (a/2,b/2,0), v3 = (0,b/2,c/2)
11 Orthorhombic body-centered celldm(2)=b/a
celldm(3)=c/a
v1=(a/2,b/2,c/2), v2=(-a/2,b/2,c/2), v3=(-a/2,-b/2,c/2)
12 Monoclinic P, unique axis c celldm(2)=b/a
celldm(3)=c/a,
celldm(4)=cos(ab)
v1=(a,0,0), v2=(b*cos(gamma),b*sin(gamma),0), v3 = (0,0,c)
where gamma is the angle between axis a and b.
-12 Monoclinic P, unique axis b celldm(2)=b/a
celldm(3)=c/a,
celldm(5)=cos(ac)
v1 = (a,0,0), v2 = (0,b,0), v3 = (c*cos(beta),0,c*sin(beta))
where beta is the angle between axis a and c
13 Monoclinic base-centered celldm(2)=b/a
(unique axis c) celldm(3)=c/a,
celldm(4)=cos(gamma)
v1 = ( a/2, 0, -c/2),
v2 = (b*cos(gamma), b*sin(gamma), 0 ),
v3 = ( a/2, 0, c/2),
where gamma=angle between axis a and b projected on xy plane
-13 Monoclinic base-centered celldm(2)=b/a
(unique axis b) celldm(3)=c/a,
celldm(5)=cos(beta)
v1 = ( a/2, b/2, 0),
v2 = ( -a/2, b/2, 0),
v3 = (c*cos(beta), 0, c*sin(beta)),
where beta=angle between axis a and c projected on xz plane
IMPORTANT NOTICE: until QE v.6.4.1, axis for ibrav=-13 had a
different definition: v1(old) =-v2(now), v2(old) = v1(now)
14 Triclinic celldm(2)= b/a,
celldm(3)= c/a,
celldm(4)= cos(bc),
celldm(5)= cos(ac),
celldm(6)= cos(ab)
v1 = (a, 0, 0),
v2 = (b*cos(gamma), b*sin(gamma), 0)
v3 = (c*cos(beta), c*(cos(alpha)-cos(beta)cos(gamma))/sin(gamma),
c*sqrt( 1 + 2*cos(alpha)cos(beta)cos(gamma)
- cos(alpha)^2-cos(beta)^2-cos(gamma)^2 )/sin(gamma) )
where alpha is the angle between axis b and c
beta is the angle between axis a and c
gamma is the angle between axis a and b
[[Back to Top](https://www.quantum-espresso.org/Doc/INPUT_PW.html#__top__)]
Either:
celldm(i), i=1,6 REAL
See: [ibrav](https://www.quantum-espresso.org/Doc/INPUT_PW.html#ibrav)
Crystallographic constants - see the [ibrav](https://www.quantum-espresso.org/Doc/INPUT_PW.html#ibrav) variable.
Specify either these OR [A](https://www.quantum-espresso.org/Doc/INPUT_PW.html#A),[B](https://www.quantum-espresso.org/Doc/INPUT_PW.html#B),[C](https://www.quantum-espresso.org/Doc/INPUT_PW.html#C),[cosAB](https://www.quantum-espresso.org/Doc/INPUT_PW.html#cosAB),[cosBC](https://www.quantum-espresso.org/Doc/INPUT_PW.html#cosBC),[cosAC](https://www.quantum-espresso.org/Doc/INPUT_PW.html#cosAC) NOT both.
Only needed values (depending on "ibrav") must be specified
alat = [celldm](https://www.quantum-espresso.org/Doc/INPUT_PW.html#celldm)(1) is the lattice parameter "a" (in BOHR)
If [ibrav](https://www.quantum-espresso.org/Doc/INPUT_PW.html#ibrav)==0, only [celldm](https://www.quantum-espresso.org/Doc/INPUT_PW.html#celldm)(1) is used if present;
cell vectors are read from card [CELL_PARAMETERS](https://www.quantum-espresso.org/Doc/INPUT_PW.html#CELL_PARAMETERS)
[[Back to Top](https://www.quantum-espresso.org/Doc/INPUT_PW.html#__top__)]
Or:
A, B, C, cosAB, cosAC, cosBC REAL
See: [ibrav](https://www.quantum-espresso.org/Doc/INPUT_PW.html#ibrav)
Traditional crystallographic constants:
a,b,c in ANGSTROM
cosAB = cosine of the angle between axis a and b (gamma)
cosAC = cosine of the angle between axis a and c (beta)
cosBC = cosine of the angle between axis b and c (alpha)
The axis are chosen according to the value of [ibrav](https://www.quantum-espresso.org/Doc/INPUT_PW.html#ibrav).
Specify either these OR [celldm](https://www.quantum-espresso.org/Doc/INPUT_PW.html#celldm) but NOT both.
Only needed values (depending on [ibrav](https://www.quantum-espresso.org/Doc/INPUT_PW.html#ibrav)) must be specified.
The lattice parameter alat = A (in ANGSTROM ).
If [ibrav](https://www.quantum-espresso.org/Doc/INPUT_PW.html#ibrav) == 0, only A is used if present, and
cell vectors are read from card [CELL_PARAMETERS](https://www.quantum-espresso.org/Doc/INPUT_PW.html#CELL_PARAMETERS). |
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For developer,
Using the example file , I tried to calculate the input files and fe.k.pdos_atm files came out in my QE env.
data_dir = pyprocar.download_example(save_dir='',
material='Fe',
code='qe',
spin_calc_type='non-spin-polarized',
calc_type='dos')
But when I calculated MoP bulk system, both mop.k.pdos_atm and mop.k.pdos_tot were not generated.
So I'm having trouble plotting the density of states.
Here is my input file.
##scf.in
&CONTROL
calculation = 'scf',
prefix = 'MoP',
restart_mode='from_scratch',
pseudo_dir='/home/usr/Dojo_NC',
outdir = './out',
/
&SYSTEM
ibrav = 0
nat = 2
ntyp = 2
nbnd = 30
ecutrho = 320.0,
ecutwfc = 80.0,
occupations='smearing',
smearing='marzari-vanderbilt',
degauss=0.05,
/
&electrons
conv_thr = 1.0d-10
mixing_beta = 0.7
/
CELL_PARAMETERS (angstrom)
3.241806939 0.000000000 0.000000000
-1.620903420 2.807487125 0.000000000
0.000000000 0.000000000 3.197958480
ATOMIC_SPECIES
Mo 95.94 Mo.upf
P 30.97 P.upf
ATOMIC_POSITIONS (crystal)
Mo 0.6666667 0.3333333 0.0000000
P 0.0000000 0.0000000 0.5000000
K_POINTS automatic
16 16 16 0 0 0
###nscf.in
&CONTROL
calculation = 'nscf',
prefix = 'MoP',
restart_mode='from_scratch',
pseudo_dir='/home/usr/Dojo_NC',
outdir = './out',
/
&SYSTEM
ibrav = 0
nat = 2
ntyp = 2
nbnd = 30
ecutrho = 320.0,
ecutwfc = 80.0,
occupations='smearing',
smearing='marzari-vanderbilt',
degauss=0.05,
/
&electrons
conv_thr = 1.0d-10
mixing_beta = 0.7
/
CELL_PARAMETERS (angstrom)
3.241806939 0.000000000 0.000000000
-1.620903420 2.807487125 0.000000000
0.000000000 0.000000000 3.197958480
ATOMIC_SPECIES
Mo 95.94 Mo.upf
P 30.97 P.upf
ATOMIC_POSITIONS (crystal)
Mo 0.6666667 0.3333333 0.0000000
P 0.0000000 0.0000000 0.5000000
K_POINTS automatic
16 16 16 0 0 0
##pdos.in
&projwfc
outdir='./out',
prefix='MoP',
ngauss=0, degauss=0.036748
DeltaE=0.01
lsym=.false.
!kresolveddos=.true.
filpdos='mop.k'
filproj='mopproj.k'
/
I would appreciate it if you could provide a solution.
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