We need 5 files
algerien1970@linux-wipm:~/abinitio/QE-tutorials/Fe_fm_DOS> ls
fe.dos.in fe_fm.nscf.in fe_fm.scf.in Fe.pbe-nd-rrkjus.UPF fe.pdos.in
fe_fm.scf.in
&control
outdir='./OUT_DOS/'
pseudo_dir = './',
!verbosity = 'high',
prefix='fe',
/
&system
ibrav= 3, celldm(1)=5.42, nat= 1, ntyp= 1,
ecutwfc = 25.0, ecutrho = 200.0,
occupations='smearing', smearing='mv', degauss=0.01,
nbnd = 8,
nspin=2,
starting_magnetization(1)= 0.6
/
&electrons
/
ATOMIC_SPECIES
# the second field, atomic mass, is not actually used
# except for MD calculations
Fe 1. Fe.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS crystal
Fe 0.0 0.0 0.0
! this is a comment that the code will ignore
! grid below same as 8 8 8 0 0 0
K_POINTS tpiba
29
0.0000000 0.0000000 0.0000000 1.
0.0000000 -0.1250000 0.1250000 12.
0.0000000 -0.2500000 0.2500000 12.
0.0000000 -0.3750000 0.3750000 12.
0.0000000 0.5000000 -0.5000000 6.
-0.1250000 -0.1250000 0.2500000 24.
-0.1250000 -0.2500000 0.3750000 48.
-0.1250000 0.6250000 -0.5000000 48.
-0.2500000 0.7500000 -0.5000000 24.
-0.2500000 0.6250000 -0.3750000 24.
0.0000000 0.0000000 0.2500000 6.
0.0000000 -0.1250000 0.3750000 24.
0.0000000 -0.2500000 0.5000000 24.
0.0000000 0.6250000 -0.3750000 12.
-0.1250000 -0.1250000 0.5000000 24.
-0.1250000 0.7500000 -0.3750000 48.
-0.2500000 0.2500000 0.2500000 8.
-0.2500000 0.7500000 -0.2500000 8.
0.6250000 -0.6250000 0.2500000 24.
0.5000000 -0.5000000 0.2500000 12.
0.5000000 -0.6250000 0.3750000 24.
0.0000000 0.0000000 0.5000000 6.
0.0000000 -0.1250000 0.6250000 24.
0.0000000 0.7500000 -0.2500000 12.
-0.1250000 0.8750000 -0.2500000 24.
0.5000000 -0.5000000 0.5000000 2.
0.0000000 0.0000000 0.7500000 6.
0.0000000 0.8750000 -0.1250000 12.
0.0000000 0.0000000 -1.0000000 1.
fe_fm.nscf.in
&control
calculation='nscf'
outdir='./OUT_DOS/'
pseudo_dir = './',
!verbosity = 'high',
prefix='fe',
/
&system
ibrav= 3, celldm(1)=5.42, nat= 1, ntyp= 1,
ecutwfc = 25.0, ecutrho = 200.0,
occupations='tetrahedra'
nbnd = 8,
nspin=2,
starting_magnetization(1)= 0.6
/
&electrons
/
ATOMIC_SPECIES
Fe 1. Fe.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS crystal
Fe 0.0 0.0 0.0
K_POINTS automatic
12 12 12 1 1 1
fe.dos.in
&dos
prefix='fe',
outdir='./OUT_DOS/'
fildos='fe.dos'
Emin=5.0, Emax=20.0, DeltaE=0.1
/
fe.pdos.in
&projwfc
prefix='fe',
outdir='./OUT_DOS/'
filpdos='fe.pdos'
Emin=5.0, Emax=20.0, DeltaE=0.1
degauss=0.01
Fe.pbe-nd-rrkjus.UPF
You can download the file using the following command
$ wget https://www.quantum-espresso.org/upf_files/Fe.pbe-nd-rrkjus.UPF --no-check-certificate
1. Self Consistent Field calculation
algerien1970@linux-wipm:~/abinitio/QE-tutorials/Fe_fm_DOS> pw.x < fe_fm.scf.in |tee fe_fm.scf.out
.
convergence has been achieved in 8 iterations
Writing output data file ./OUT_DOS/fe.save/
init_run : 0.48s CPU 1.04s WALL ( 1 calls)
electrons : 1.94s CPU 2.15s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.06s CPU 0.20s WALL ( 1 calls)
potinit : 0.03s CPU 0.05s WALL ( 1 calls)
hinit0 : 0.38s CPU 0.72s WALL ( 1 calls)
Called by electrons:
c_bands : 1.36s CPU 1.44s WALL ( 8 calls)
sum_band : 0.35s CPU 0.43s WALL ( 8 calls)
v_of_rho : 0.16s CPU 0.17s WALL ( 9 calls)
newd : 0.08s CPU 0.09s WALL ( 9 calls)
mix_rho : 0.01s CPU 0.04s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.07s CPU 0.07s WALL ( 986 calls)
cegterg : 1.21s CPU 1.28s WALL ( 464 calls)
Called by *egterg:
cdiaghg : 0.17s CPU 0.31s WALL ( 1948 calls)
h_psi : 0.90s CPU 0.93s WALL ( 2006 calls)
s_psi : 0.03s CPU 0.03s WALL ( 2006 calls)
g_psi : 0.01s CPU 0.01s WALL ( 1484 calls)
Called by h_psi:
h_psi:calbec : 0.04s CPU 0.04s WALL ( 2006 calls)
vloc_psi : 0.81s CPU 0.84s WALL ( 2006 calls)
add_vuspsi : 0.03s CPU 0.03s WALL ( 2006 calls)
General routines
calbec : 0.04s CPU 0.05s WALL ( 2470 calls)
fft : 0.04s CPU 0.25s WALL ( 219 calls)
ffts : 0.00s CPU 0.00s WALL ( 34 calls)
fftw : 0.86s CPU 0.90s WALL ( 24532 calls)
interpolate : 0.00s CPU 0.01s WALL ( 18 calls)
Parallel routines
PWSCF : 2.58s CPU 4.28s WALL
This run was terminated on: 12:18: 7 26Dec2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------= .
2. Total DOS calculation
a. Non Self Consistent Field calculation
algerien1970@linux-wipm:~/abinitio/QE-tutorials/Fe_fm_DOS> pw.x < fe_fm.nscf.in |tee fe_fm.nscf.out
.
Writing output data file ./OUT_DOS/fe.save/
init_run : 0.34s CPU 0.35s WALL ( 1 calls)
electrons : 3.26s CPU 3.40s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
hinit0 : 0.30s CPU 0.30s WALL ( 1 calls)
Called by electrons:
c_bands : 3.08s CPU 3.22s WALL ( 1 calls)
v_of_rho : 0.02s CPU 0.02s WALL ( 1 calls)
newd : 0.01s CPU 0.01s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 136 calls)
cegterg : 2.92s CPU 3.05s WALL ( 285 calls)
Called by *egterg:
cdiaghg : 0.44s CPU 0.46s WALL ( 4333 calls)
h_psi : 2.05s CPU 2.13s WALL ( 4618 calls)
s_psi : 0.07s CPU 0.07s WALL ( 4618 calls)
g_psi : 0.04s CPU 0.04s WALL ( 4197 calls)
Called by h_psi:
h_psi:calbec : 0.08s CPU 0.09s WALL ( 4618 calls)
vloc_psi : 1.85s CPU 1.93s WALL ( 4618 calls)
add_vuspsi : 0.07s CPU 0.08s WALL ( 4618 calls)
General routines
calbec : 0.08s CPU 0.08s WALL ( 4618 calls)
fft : 0.01s CPU 0.01s WALL ( 23 calls)
ffts : 0.00s CPU 0.00s WALL ( 2 calls)
fftw : 1.67s CPU 1.75s WALL ( 49954 calls)
interpolate : 0.00s CPU 0.00s WALL ( 2 calls)
davcio : 0.01s CPU 0.01s WALL ( 272 calls)
Parallel routines
PWSCF : 3.96s CPU 4.45s WALL
This run was terminated on: 12:21:26 26Dec2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
b. DOS calculation
algerien1970@linux-wipm:~/abinitio/QE-tutorials/Fe_fm_DOS> dos.x < fe.dos.in |tee fe.dos.out
.c. Plotting DOS
Reading xml data from directory:
./OUT_DOS/fe.save/
file Fe.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 333 169 63 3805 1409 321
Using Slab Decomposition
Check: negative core charge= -0.000022
Tetrahedra used
DOS : 2.09s CPU 2.26s WALL
This run was terminated on: 12:25:22 26Dec2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
gnuplot> plot "fe.dos" using 1:2 with lines title "Tot-UP." ,"fe.dos" using 1:3 with lines title "Tot-DN"
3. Prjected DOS calculation
a. Non Self Consistent Field calculation as for DOS calculation
algerien1970@linux-wipm:~/abinitio/QE-tutorials/Fe_fm_DOS> pw.x < fe_fm.nscf.in |tee fe_fm.nscf.out
b. PDOS calculation
algerien1970@linux-wipm:~/abinitio/QE-tutorials/Fe_fm_DOS> projwfc.x < fe.pdos.in |tee fe.pdos.out
.
Atom # 1: total charge = 7.8918, s = 0.8287, p = 0.0000, d = 7.0631,
spin up = 5.1887, s = 0.3762,
spin up = 5.1887, p = 0.0000, pz= 0.0000, px= 0.0000, py= 0.0000,
spin up = 5.1887, d = 4.8126, dz2= 0.9767, dxz= 0.9531, dyz= 0.9531, dx2-y2= 0.9767, dxy= 0.9531,
spin down = 2.7031, s = 0.4526,
spin down = 2.7031, p = 0.0000, pz= 0.0000, px= 0.0000, py= 0.0000,
spin down = 2.7031, d = 2.2505, dz2= 0.3570, dxz= 0.5122, dyz= 0.5122, dx2-y2= 0.3570, dxy= 0.5122,
polarization = 2.4856, s = -0.0764, p = 0.0000, d = 2.5620,
Spilling Parameter: 0.0135
PROJWFC : 0.73s CPU 1.26s WALL
This run was terminated on: 12:46: 5 26Dec2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
c. Plotting PDOS
gnuplot> plot "fe.pdos.pdos_atm#1(Fe)_wfc#2(d)" using 1:2 with lines title "d-UP." ,"fe.pdos.pdos_atm#1(Fe)_wfc#2(d)" using 1:3 with lines title "d-DN","fe.pdos.pdos_atm#1(Fe)_wfc#1(s)" using 1:2 with lines title "s-UP." ,"fe.pdos.pdos_atm#1(Fe)_wfc#1(s)" using 1:3 with lines title "s-DN"
Reference: Using PWscf: basics (write-up, exercises, March 2018)
Hello, my name is Dr Abderrahmane Reggad. I'm a 53 year old and I am a researcher in materials' sciences. 
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