Update QE example to pseudo compatible with newer versions. (#109)

Author: greschd

examples/fp/espresso/6.2/Bi/clean.sh

@@ -2,23 +2,24 @@
     calculation     = 'bands'
     prefix          = 'bi',
     pseudo_dir      = '../'
-    outdir          = '../scf'   
+    outdir          = '../scf'
     wf_collect      = .true.
     verbosity       = 'high'
     nstep           = 200
 /
 &system
     ibrav           =  5,
-    celldm(1)       =  8.9682623 
-    celldm(4)       =  0.5412183115484169 
+    celldm(1)       =  8.9682623
+    celldm(4)       =  0.5412183115484169
     nat             =  2,
     ntyp            =  1,
     ecutwfc         =  50.0,
+    ecutrho         =  480.0
     occupations     =  'smearing',
     degauss         =  0.001,
     noncolin        =  .true.,
     lspinorb        =  .true.,
-    nbnd            =  16
+    nbnd            =  36
 /
  &electrons
     mixing_beta     = 0.2
@@ -27,8 +28,7 @@
  &ions
  /
 ATOMIC_SPECIES
- Bi   208.98038  Bi_MT_PBE.UPF
+ Bi   208.98038  Bi.rel-pbe-dn-kjpaw_psl.1.0.0.UPF
 ATOMIC_POSITIONS crystal
-Bi  0.23389  0.23389  0.23389 
+Bi  0.23389  0.23389  0.23389
 Bi -0.23389 -0.23389 -0.23389
-

examples/fp/espresso/6.2/Bi/input/Bi.rel-pbe-dn-kjpaw_psl.1.0.0.UPF

@@ -9,11 +9,12 @@
 /
 &system
     ibrav           =  5,
-    celldm(1)       =  8.9682623 
-    celldm(4)       =  0.5412183115484169 
+    celldm(1)       =  8.9682623
+    celldm(4)       =  0.5412183115484169
     nat             =  2,
     ntyp            =  1,
     ecutwfc         =  50.0,
+    ecutrho         =  480.0
     occupations     =  'smearing',
     degauss         =  0.001,
     noncolin        =  .true.,
@@ -24,9 +25,9 @@
     conv_thr        = 1.0d-8
  /
 ATOMIC_SPECIES
- Bi   208.98038  Bi_MT_PBE.UPF
+ Bi   208.98038  Bi.rel-pbe-dn-kjpaw_psl.1.0.0.UPF
 ATOMIC_POSITIONS crystal
-Bi  0.23389  0.23389  0.23389 
+Bi  0.23389  0.23389  0.23389
 Bi -0.23389 -0.23389 -0.23389
 K_POINTS automatic
 6 6 6 0 0 0

examples/fp/espresso/6.2/Bi/input/Bi_MT_PBE.UPF

@@ -1,6 +1,6 @@
-num_wann 10
-num_bands 10
-exclude_bands 11 - 16
+num_wann 30
+num_bands 30
+exclude_bands 31 - 36
 spinors : false
 num_iter 0
 use_bloch_phases : true

examples/fp/espresso/6.2/Bi/input/bi.nscf.in

@@ -11,8 +11,8 @@
 import z2pack
 
 # Edit the paths to your Quantum Espresso and Wannier90 here
-qedir = '/home/greschd/software/qe-6.2/bin'
-wandir = '/home/greschd/software/wannier90-2.1.0'
+qedir = '/home/greschd/software/spack/opt/spack/linux-ubuntu20.04-skylake/gcc-9.3.0/quantum-espresso-6.6-hzv46p4wdlvw6rrgq3cqnz7fwwzd7um6/bin'
+wandir = '/home/greschd/software/spack/opt/spack/linux-ubuntu20.04-skylake/gcc-9.3.0/wannier90-3.1.0-ldgbc7e5fmfkvjiyf2xiyzfopyr5haqa/bin'
 
 # Commands to run pw, pw2wannier90, wannier90
 mpirun = 'mpirun -np 4 '
@@ -21,7 +21,7 @@
 wancmd = wandir + '/wannier90.x'
 
 z2cmd = (
-    wancmd + ' bi -pp;' + pwcmd + '< bi.nscf.in >& pw.log;' + pw2wancmd +
+    wancmd + ' -pp bi;' + pwcmd + '< bi.nscf.in >& pw.log;' + pw2wancmd +
     '< bi.pw2wan.in >& pw2wan.log;'
 )
 
@@ -55,7 +55,7 @@
 ]
 system = z2pack.fp.System(
     input_files=input_files,
-    kpt_fct=[z2pack.fp.kpoint.qe, z2pack.fp.kpoint.wannier90_full],
+    kpt_fct=[z2pack.fp.kpoint.qe_explicit, z2pack.fp.kpoint.wannier90_full],
     kpt_path=["bi.nscf.in", "bi.win"],
     command=z2cmd,
     executable='/bin/bash',
@@ -67,12 +67,14 @@
     system=system,
     surface=lambda s, t: [0, s / 2, t],
     save_file='./results/res_0.json',
+    min_neighbour_dist=1e-3,
     load=True
 )
 result_1 = z2pack.surface.run(
     system=system,
     surface=lambda s, t: [0.5, s / 2, t],
     save_file='./results/res_1.json',
+    min_neighbour_dist=1e-3,
     load=True
 )