Commit 056e0a79 authored by giannozz's avatar giannozz

References for example WAN_example updated (expect the "library" one)

parent 748f7bab
......@@ -2,8 +2,8 @@ num_wann = 4
num_iter = 20
begin atoms_frac
C -0.12500 -0.1250 -0.125000
C 0.12500 0.1250 0.125000
C -0.2500 -0.250 -0.25000
C 0.00000 0.0000 0.000000
end atoms_frac
begin projections
......
&control
calculation='nscf'
pseudo_dir='/home/arash/PW-pseudo',
outdir='/home/arash/tmp',
pseudo_dir='/home/giannozz/q-e-mio/pseudo',
outdir='/home/giannozz/q-e-mio/tempdir',
prefix='di'
/
&system
......@@ -14,8 +14,8 @@
ATOMIC_SPECIES
C 12.0 C.pz-vbc.UPF
ATOMIC_POSITIONS {crystal}
C -0.125 -0.125 -0.125
C 0.125 0.125 0.125
C -0.25 -0.25 -0.25
C 0.0 0.0 0.0
K_POINTS {crystal}
64
0.0000 0.0000 0.0000 0.0156250
......
&inputpp
outdir = '/home/arash/tmp/'
outdir = '/home/giannozz/q-e-mio/tempdir/'
prefix = 'di'
seedname = 'diamond.lib'
spin_component = 'none'
......
&inputpp
outdir = '/home/arash/tmp/'
outdir = '/home/giannozz/q-e-mio/tempdir/'
prefix = 'di'
seedname = 'diamond.sa'
spin_component = 'none'
......
Program POST-PROC v.3.1.1 starts ...
Today is 9Oct2006 at 15:37: 9
Program PW2WANNIER v.6.4rc starts on 1Mar2019 at 15:58:51
Parallel version (MPI)
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Number of processors in use: 2
R & G space division: proc/pool = 2
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
Reading nscf_save data
Planes per process (thick) : nr3 = 18 npp = 9 ncplane = 324
Reading data from directory:
/home/giannozz/q-e-mio/tempdir/di.save/
Message from routine pw_readschema_file:
failed retrieving input info from xml file, please check it
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PZ ( 1 1 0 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 9 99 957 9 99 957 42 230
2 9 100 960 9 100 960 43 229
0 18 199 1917 18 199 1917 85 459
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 199 199 85 1917 1917 459
nbndx = 4 nbnd = 4 natomwfc = 8 npwx = 133
nelec = 8.00 nkb = 2 ngl = 52
Spin CASE ( default = unpolarized )
......@@ -50,153 +61,40 @@
Opening pp-files
---------------
*** Compute A
---------------
AMN
iknum = 64
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--------------------------
*** Compute A projections
--------------------------
AMN: iknum = 64
1 2 3 4 5 6 7 8 9 10
11 12 13 14 15 16 17 18 19 20
21 22 23 24 25 26 27 28 29 30
31 32 33 34 35 36 37 38 39 40
41 42 43 44 45 46 47 48 49 50
51 52 53 54 55 56 57 58 59 60
61 62 63 64
AMN calculated
---------------
*** Compute M
---------------
MMN: iknum = 64
1 2 3 4 5 6 7 8 9 10
11 12 13 14 15 16 17 18 19 20
21 22 23 24 25 26 27 28 29 30
31 32 33 34 35 36 37 38 39 40
41 42 43 44 45 46 47 48 49 50
51 52 53 54 55 56 57 58 59 60
61 62 63 64
MMN
iknum = 64
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MMN calculated
-----------------------------------
*** Orbital terms are not computed
-----------------------------------
----------------
*** Write bands
----------------
......@@ -206,7 +104,25 @@ MMN
*** Plot info is not printed
-----------------------------
-----------------------------
*** Parity info is not printed
-----------------------------
------------
*** Stop pp
------------
init_pw2wan : 0.10s CPU 0.11s WALL ( 1 calls)
compute_amn : 2.55s CPU 2.55s WALL ( 1 calls)
compute_mmn : 0.25s CPU 0.27s WALL ( 1 calls)
PW2WANNIER : 2.91s CPU 2.94s WALL
This run was terminated on: 15:58:54 1Mar2019
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
File written on 9Oct2006 at 15:37:08
File written on 1Mar2019 at 15:58:51
calc_only_A : F
......@@ -85,13 +85,13 @@ end kpoints
begin projections
4
0.00000 0.00000 0.00000 0 1 1
0.000 0.000 1.000 1.000 0.000 0.000 1.00
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00
0.00000 0.00000 0.50000 0 1 1
0.000 0.000 1.000 1.000 0.000 0.000 1.00
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00
0.00000 0.50000 0.00000 0 1 1
0.000 0.000 1.000 1.000 0.000 0.000 1.00
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00
0.50000 0.00000 0.00000 0 1 1
0.000 0.000 1.000 1.000 0.000 0.000 1.00
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00
end projections
begin nnkpts
......
......@@ -2,8 +2,8 @@ num_wann = 4
num_iter = 20
begin atoms_frac
C -0.12500 -0.1250 -0.125000
C 0.12500 0.1250 0.125000
C -0.2500 -0.250 -0.25000
C 0.00000 0.0000 0.000000
end atoms_frac
begin projections
......
......@@ -2,8 +2,8 @@
calculation = 'scf'
restart_mode='from_scratch',
prefix='di',
pseudo_dir='/home/arash/PW-pseudo',
outdir='/home/arash/tmp'
pseudo_dir='/home/giannozz/q-e-mio/pseudo',
outdir='/home/giannozz/q-e-mio/tempdir'
/
&system
ibrav= 2, celldm(1) =6.1, nat= 2, ntyp= 1,
......@@ -18,7 +18,7 @@
ATOMIC_SPECIES
C 12.0 C.pz-vbc.UPF
ATOMIC_POSITIONS {crystal}
C -0.125 -0.125 -0.125
C 0.125 0.125 0.125
C -0.25 -0.25 -0.25
C 0.0 0.0 0.0
K_POINTS {automatic}
12 12 12 0 0 0
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