Commit e7d58ca6 authored by giannozz's avatar giannozz

Merge branch 'master' into 'develop'

A few more final changes

See merge request !364
parents bd89b773 2e09e4e2
......@@ -549,7 +549,7 @@ PRIVATE :: GetVdWParam
!
! Populate reference free atom quantities...
!
CALL GetVdWParam(atm(is),C6AAfree(is),dpfree(is),R0free(is))
CALL GetVdWParam(upf(is)%psd,C6AAfree(is),dpfree(is),R0free(is))
!
WRITE(stdout,'(5X,"The free atom static dipole polarizability is ",F13.6," bohr^3.")') dpfree(is)
WRITE(stdout,'(5X,"The free atom homonuclear C6 coefficient is ",F13.6," Hartree bohr^6.")') C6AAfree(is)
......@@ -2444,7 +2444,7 @@ PRIVATE :: GetVdWParam
!
! I/O variables
!
CHARACTER(LEN=3) :: atom
CHARACTER(LEN=2) :: atom
REAL(DP) :: C6,alpha,R0
!
SELECT CASE (atom)
......
......@@ -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',
prefix='di'
/
&system
ibrav= 2, celldm(1) =6.1, nat= 2, ntyp= 1,
ecutwfc =40.0, nbnd = 4,
/
&electrons
conv_thr = 1.0d-11
/
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
K_POINTS {crystal}
64
0.0000 0.0000 0.0000 0.0156250
0.0000 0.2500 0.0000 0.0156250
0.0000 0.5000 0.0000 0.0156250
0.0000 0.7500 0.0000 0.0156250
0.2500 0.0000 0.0000 0.0156250
0.2500 0.2500 0.0000 0.0156250
0.2500 0.5000 0.0000 0.0156250
0.2500 0.7500 0.0000 0.0156250
0.5000 0.0000 0.0000 0.0156250
0.5000 0.2500 0.0000 0.0156250
0.5000 0.5000 0.0000 0.0156250
0.5000 0.7500 0.0000 0.0156250
0.7500 0.0000 0.0000 0.0156250
0.7500 0.2500 0.0000 0.0156250
0.7500 0.5000 0.0000 0.0156250
0.7500 0.7500 0.0000 0.0156250
0.0000 0.0000 0.2500 0.0156250
0.0000 0.2500 0.2500 0.0156250
0.0000 0.5000 0.2500 0.0156250
0.0000 0.7500 0.2500 0.0156250
0.2500 0.0000 0.2500 0.0156250
0.2500 0.2500 0.2500 0.0156250
0.2500 0.5000 0.2500 0.0156250
0.2500 0.7500 0.2500 0.0156250
0.5000 0.0000 0.2500 0.0156250
0.5000 0.2500 0.2500 0.0156250
0.5000 0.5000 0.2500 0.0156250
0.5000 0.7500 0.2500 0.0156250
0.7500 0.0000 0.2500 0.0156250
0.7500 0.2500 0.2500 0.0156250
0.7500 0.5000 0.2500 0.0156250
0.7500 0.7500 0.2500 0.0156250
0.0000 0.0000 0.5000 0.0156250
0.0000 0.2500 0.5000 0.0156250
0.0000 0.5000 0.5000 0.0156250
0.0000 0.7500 0.5000 0.0156250
0.2500 0.0000 0.5000 0.0156250
0.2500 0.2500 0.5000 0.0156250
0.2500 0.5000 0.5000 0.0156250
0.2500 0.7500 0.5000 0.0156250
0.5000 0.0000 0.5000 0.0156250
0.5000 0.2500 0.5000 0.0156250
0.5000 0.5000 0.5000 0.0156250
0.5000 0.7500 0.5000 0.0156250
0.7500 0.0000 0.5000 0.0156250
0.7500 0.2500 0.5000 0.0156250
0.7500 0.5000 0.5000 0.0156250
0.7500 0.7500 0.5000 0.0156250
0.0000 0.0000 0.7500 0.0156250
0.0000 0.2500 0.7500 0.0156250
0.0000 0.5000 0.7500 0.0156250
0.0000 0.7500 0.7500 0.0156250
0.2500 0.0000 0.7500 0.0156250
0.2500 0.2500 0.7500 0.0156250
0.2500 0.5000 0.7500 0.0156250
0.2500 0.7500 0.7500 0.0156250
0.5000 0.0000 0.7500 0.0156250
0.5000 0.2500 0.7500 0.0156250
0.5000 0.5000 0.7500 0.0156250
0.5000 0.7500 0.7500 0.0156250
0.7500 0.0000 0.7500 0.0156250
0.7500 0.2500 0.7500 0.0156250
0.7500 0.5000 0.7500 0.0156250
0.7500 0.7500 0.7500 0.0156250
&inputpp
outdir = '/home/arash/tmp/'
prefix = 'di'
seedname = 'diamond.lib'
spin_component = 'none'
write_mmn = .true.
write_amn = .true.
write_unk = .false.
wan_mode = 'library'
/
&inputpp
outdir = '/home/arash/tmp/'
prefix = 'di'
seedname = 'diamond.sa'
spin_component = 'none'
write_mmn = .true.
write_amn = .true.
write_unk = .false.
wan_mode = 'standalone'
/
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
1
2
3
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64
--------------------------
*** 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
1
2
3
4
5
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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
......
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='di',
pseudo_dir='/home/arash/PW-pseudo',
outdir='/home/arash/tmp'
/
&system
ibrav= 2, celldm(1) =6.1, nat= 2, ntyp= 1,
ecutwfc =40.0,
/
&electrons
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-13
/
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
K_POINTS {automatic}
12 12 12 0 0 0
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