Commit 50cf5fa1 authored by Artem Pulkin's avatar Artem Pulkin
Browse files

populate

parent 48c3b38a
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dft-hands-on-oct-2021
DFT hands-on Oct 2021
=====================
A session where we briefly discussed how to compute the band structure of simple crystals with Quantum Espresso.
Input files:
- `scf.in`: an input for a self-consistent density calculation of FCC copper. Run as
```bash
pw.x < scf.in
```
- `bands.in`: an input for bands calculation of FCC copper. Run as
```bash
pw.x < bands.in
```
- `Cu.pbe-dn-rrkjus_psl.1.0.0.UPF`: copper pseudopotential used
![bands](bands.png)
Resources
---------
Quantum espresso home: https://www.quantum-espresso.org/
Parameters: https://www.quantum-espresso.org/Doc/INPUT_PW.html
Pseudopotentials: https://www.quantum-espresso.org/pseudopotentials
My code to parse bands and more: https://github.com/pulkin/dfttools (run as `dft-plot-bands bands.out -o bands.png` after installing)
&CONTROL
calculation = "bands"
restart_mode = "restart"
tprnfor = .TRUE.
tstress = .TRUE.
pseudo_dir = '.'
/
&SYSTEM
a = 3.61000e+00
degauss = 2.00000e-02
ecutrho = 1.08000e+03
ecutwfc = 1.20000e+02
ibrav = 2
nat = 1
nspin = 1
ntyp = 1
occupations = "smearing"
smearing = "gaussian"
tot_charge = 0
/
&ELECTRONS
conv_thr = 1.00000e-08
mixing_beta = 4.00000e-01
/
K_POINTS {crystal_b}
3
0 0 0 20
0.5 0 0 20
0.5 0.5 0 0
ATOMIC_SPECIES
Cu 63.54600 Cu.pbe-dn-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {angstrom}
Cu 0.000000 0.000000 0.000000
--------------------------------------------------------------------------
The OpenFabrics (openib) BTL failed to initialize while trying to
allocate some locked memory. This typically can indicate that the
memlock limits are set too low. For most HPC installations, the
memlock limits should be set to "unlimited". The failure occured
here:
Local host: hpc05
OMPI source: btl_openib.c:753
Function: ompi_free_list_init_ex_new()
Device: qib0
Memlock limit: 65536
You may need to consult with your system administrator to get this
problem fixed. This FAQ entry on the Open MPI web site may also be
helpful:
http://www.open-mpi.org/faq/?category=openfabrics#ib-locked-pages
--------------------------------------------------------------------------
Program PWSCF v.6.4.1 starts on 8Oct2021 at 14:41:21
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
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Message from routine input:
WARNING: "startingwfc" set to atomic+random may spoil restart
Atomic positions and unit cell read from directory:
./pwscf.save/
file Cu.pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1735 769 223 47591 14163 2229
bravais-lattice index = 2
lattice parameter (alat) = 6.8219 a.u.
unit-cell volume = 79.3703 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 11.00
number of Kohn-Sham states= 10
kinetic-energy cutoff = 120.0000 Ry
charge density cutoff = 1080.0000 Ry
Exchange-correlation = PBE ( 1 4 3 4 0 0)
celldm(1)= 6.821911 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Cu read from file:
./Cu.pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: ba3d6c84e19846e79d48cdc68ff7152b
Pseudo is Ultrasoft + core correction, Zval = 11.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1199 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Cu 11.00 63.54600 Cu( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 41 gaussian smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0487805
k( 2) = ( -0.0250000 -0.0250000 0.0250000), wk = 0.0487805
k( 3) = ( -0.0500000 -0.0500000 0.0500000), wk = 0.0487805
k( 4) = ( -0.0750000 -0.0750000 0.0750000), wk = 0.0487805
k( 5) = ( -0.1000000 -0.1000000 0.1000000), wk = 0.0487805
k( 6) = ( -0.1250000 -0.1250000 0.1250000), wk = 0.0487805
k( 7) = ( -0.1500000 -0.1500000 0.1500000), wk = 0.0487805
k( 8) = ( -0.1750000 -0.1750000 0.1750000), wk = 0.0487805
k( 9) = ( -0.2000000 -0.2000000 0.2000000), wk = 0.0487805
k( 10) = ( -0.2250000 -0.2250000 0.2250000), wk = 0.0487805
k( 11) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0487805
k( 12) = ( -0.2750000 -0.2750000 0.2750000), wk = 0.0487805
k( 13) = ( -0.3000000 -0.3000000 0.3000000), wk = 0.0487805
k( 14) = ( -0.3250000 -0.3250000 0.3250000), wk = 0.0487805
k( 15) = ( -0.3500000 -0.3500000 0.3500000), wk = 0.0487805
k( 16) = ( -0.3750000 -0.3750000 0.3750000), wk = 0.0487805
k( 17) = ( -0.4000000 -0.4000000 0.4000000), wk = 0.0487805
k( 18) = ( -0.4250000 -0.4250000 0.4250000), wk = 0.0487805
k( 19) = ( -0.4500000 -0.4500000 0.4500000), wk = 0.0487805
k( 20) = ( -0.4750000 -0.4750000 0.4750000), wk = 0.0487805
k( 21) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0487805
k( 22) = ( -0.4750000 -0.4750000 0.5250000), wk = 0.0487805
k( 23) = ( -0.4500000 -0.4500000 0.5500000), wk = 0.0487805
k( 24) = ( -0.4250000 -0.4250000 0.5750000), wk = 0.0487805
k( 25) = ( -0.4000000 -0.4000000 0.6000000), wk = 0.0487805
k( 26) = ( -0.3750000 -0.3750000 0.6250000), wk = 0.0487805
k( 27) = ( -0.3500000 -0.3500000 0.6500000), wk = 0.0487805
k( 28) = ( -0.3250000 -0.3250000 0.6750000), wk = 0.0487805
k( 29) = ( -0.3000000 -0.3000000 0.7000000), wk = 0.0487805
k( 30) = ( -0.2750000 -0.2750000 0.7250000), wk = 0.0487805
k( 31) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0487805
k( 32) = ( -0.2250000 -0.2250000 0.7750000), wk = 0.0487805
k( 33) = ( -0.2000000 -0.2000000 0.8000000), wk = 0.0487805
k( 34) = ( -0.1750000 -0.1750000 0.8250000), wk = 0.0487805
k( 35) = ( -0.1500000 -0.1500000 0.8500000), wk = 0.0487805
k( 36) = ( -0.1250000 -0.1250000 0.8750000), wk = 0.0487805
k( 37) = ( -0.1000000 -0.1000000 0.9000000), wk = 0.0487805
k( 38) = ( -0.0750000 -0.0750000 0.9250000), wk = 0.0487805
k( 39) = ( -0.0500000 -0.0500000 0.9500000), wk = 0.0487805
k( 40) = ( -0.0250000 -0.0250000 0.9750000), wk = 0.0487805
k( 41) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0487805
Dense grid: 47591 G-vectors FFT dimensions: ( 54, 54, 54)
Smooth grid: 14163 G-vectors FFT dimensions: ( 36, 36, 36)
Estimated max dynamical RAM per process > 156.21 MB
The potential is recalculated from file :
./pwscf.save/charge-density
Starting wfcs are 9 randomized atomic wfcs + 1 random wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 9.09E-11, avg # of iterations = 12.7
total cpu time spent up to now is 10.9 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 1807 PWs) bands (ev):
3.3075 9.7090 9.7090 9.7090 10.5407 10.5407 35.6907 38.1100
38.1100 38.1100
k =-0.0250-0.0250 0.0250 ( 1807 PWs) bands (ev):
3.3304 9.7040 9.7135 9.7135 10.5389 10.5389 35.5785 37.6186
38.0149 38.0149
k =-0.0500-0.0500 0.0500 ( 1801 PWs) bands (ev):
3.3989 9.6892 9.7268 9.7268 10.5336 10.5336 35.1088 36.8990
37.7767 37.7767
k =-0.0750-0.0750 0.0750 ( 1789 PWs) bands (ev):
3.5125 9.6655 9.7476 9.7476 10.5260 10.5260 34.1485 36.5184
37.4723 37.4723
k =-0.1000-0.1000 0.1000 ( 1783 PWs) bands (ev):
3.6706 9.6342 9.7742 9.7742 10.5178 10.5178 32.9273 36.3476
37.1502 37.1502
k =-0.1250-0.1250 0.1250 ( 1777 PWs) bands (ev):
3.8718 9.5974 9.8038 9.8038 10.5115 10.5115 31.6266 36.2331
36.8341 36.8341
k =-0.1500-0.1500 0.1500 ( 1775 PWs) bands (ev):
4.1146 9.5575 9.8327 9.8327 10.5106 10.5106 30.3096 36.1211
36.5353 36.5353
k =-0.1750-0.1750 0.1750 ( 1775 PWs) bands (ev):
4.3965 9.5179 9.8565 9.8565 10.5191 10.5191 29.0001 35.9927
36.2593 36.2593
k =-0.2000-0.2000 0.2000 ( 1781 PWs) bands (ev):
4.7141 9.4827 9.8712 9.8712 10.5405 10.5405 27.7093 35.8413
36.0090 36.0090
k =-0.2250-0.2250 0.2250 ( 1781 PWs) bands (ev):
5.0627 9.4573 9.8744 9.8744 10.5765 10.5765 26.4437 35.6675
35.7854 35.7854
k =-0.2500-0.2500 0.2500 ( 1778 PWs) bands (ev):
5.4354 9.4486 9.8663 9.8663 10.6261 10.6261 25.2080 35.4758
35.5890 35.5890
k =-0.2750-0.2750 0.2750 ( 1775 PWs) bands (ev):
5.8222 9.4663 9.8489 9.8489 10.6865 10.6865 24.0060 35.2732
35.4195 35.4195
k =-0.3000-0.3000 0.3000 ( 1763 PWs) bands (ev):
6.2086 9.5235 9.8252 9.8252 10.7535 10.7535 22.8420 35.0678
35.2764 35.2764
k =-0.3250-0.3250 0.3250 ( 1757 PWs) bands (ev):
6.5753 9.6373 9.7981 9.7981 10.8230 10.8230 21.7209 34.8675
35.1588 35.1588
k =-0.3500-0.3500 0.3500 ( 1757 PWs) bands (ev):
6.8994 9.7702 9.7702 9.8258 10.8912 10.8912 20.6492 34.6797
35.0653 35.0653
k =-0.3750-0.3750 0.3750 ( 1769 PWs) bands (ev):
7.1617 9.7435 9.7435 10.1005 10.9548 10.9548 19.6363 34.5107
34.9940 34.9940
k =-0.4000-0.4000 0.4000 ( 1763 PWs) bands (ev):
7.3546 9.7197 9.7197 10.4552 11.0109 11.0109 18.6974 34.3657
34.9426 34.9426
k =-0.4250-0.4250 0.4250 ( 1760 PWs) bands (ev):
7.4845 9.7000 9.7000 10.8597 11.0571 11.0571 17.8576 34.2489
34.9079 34.9079
k =-0.4500-0.4500 0.4500 ( 1763 PWs) bands (ev):
7.5646 9.6852 9.6852 11.0915 11.0915 11.2578 17.1607 34.1633
34.8867 34.8867
k =-0.4750-0.4750 0.4750 ( 1772 PWs) bands (ev):
7.6073 9.6762 9.6762 11.1126 11.1126 11.5656 16.6786 34.1110
34.8757 34.8757
k =-0.5000-0.5000 0.5000 ( 1772 PWs) bands (ev):
7.6207 9.6731 9.6731 11.1198 11.1198 11.6849 16.5022 34.0935
34.8723 34.8723
k =-0.4750-0.4750 0.5250 ( 1761 PWs) bands (ev):
7.6318 9.6651 9.6809 10.9925 11.1203 11.8166 16.5275 33.8961
34.6431 34.6636
k =-0.4500-0.4500 0.5500 ( 1757 PWs) bands (ev):
7.6650 9.6412 9.7043 10.7533 11.1217 12.0685 16.6047 33.2418
34.1036 34.3751
k =-0.4250-0.4250 0.5750 ( 1758 PWs) bands (ev):
7.7191 9.6014 9.7428 10.5006 11.1240 12.3404 16.7368 32.3134
33.4416 34.1317
k =-0.4000-0.4000 0.6000 ( 1752 PWs) bands (ev):
7.7923 9.5449 9.7960 10.2603 11.1273 12.6052 16.9283 31.2957
32.7427 33.8820
k =-0.3750-0.3750 0.6250 ( 1760 PWs) bands (ev):
7.8812 9.4698 9.8628 10.0460 11.1313 12.8509 17.1838 30.2551
32.0412 33.6220
k =-0.3500-0.3500 0.6500 ( 1765 PWs) bands (ev):
7.9808 9.3722 9.8708 9.9423 11.1361 13.0707 17.5064 29.2185
31.3530 33.3601
k =-0.3250-0.3250 0.6750 ( 1767 PWs) bands (ev):
8.0830 9.2509 9.7471 10.0330 11.1415 13.2615 17.8973 28.1999
30.6866 33.1044
k =-0.3000-0.3000 0.7000 ( 1760 PWs) bands (ev):
8.1758 9.1141 9.6802 10.1333 11.1475 13.4233 18.3548 27.2080
30.0475 32.8606
k =-0.2750-0.2750 0.7250 ( 1764 PWs) bands (ev):
8.2436 8.9771 9.6719 10.2411 11.1541 13.5587 18.8750 26.2493
29.4402 32.6319
k =-0.2500-0.2500 0.7500 ( 1762 PWs) bands (ev):
8.2720 8.8520 9.7243 10.3542 11.1610 13.6715 19.4528 25.3291
28.8683 32.4198
k =-0.2250-0.2250 0.7750 ( 1755 PWs) bands (ev):
8.2566 8.7445 9.8358 10.4700 11.1684 13.7660 20.0822 24.4530
28.3352 32.2240
k =-0.2000-0.2000 0.8000 ( 1760 PWs) bands (ev):
8.2066 8.6536 9.9963 10.5855 11.1761 13.8461 20.7563 23.6268
27.8445 32.0425
k =-0.1750-0.1750 0.8250 ( 1755 PWs) bands (ev):
8.1381 8.5749 10.1908 10.6974 11.1844 13.9155 21.4654 22.8599
27.3998 31.8718
k =-0.1500-0.1500 0.8500 ( 1753 PWs) bands (ev):
8.0650 8.5052 10.4036 10.8021 11.1935 13.9769 22.0502 22.3109
27.0045 31.7051
k =-0.1250-0.1250 0.8750 ( 1747 PWs) bands (ev):
7.9958 8.4439 10.6199 10.8955 11.2040 14.0325 21.4914 22.9976
26.6623 31.5314
k =-0.1000-0.1000 0.9000 ( 1748 PWs) bands (ev):
7.9355 8.3916 10.8251 10.9736 11.2166 14.0830 20.9426 23.7614
26.3766 31.3322
k =-0.0750-0.0750 0.9250 ( 1748 PWs) bands (ev):
7.8869 8.3495 11.0049 11.0328 11.2318 14.1278 20.4884 24.5032
26.1505 31.0830
k =-0.0500-0.0500 0.9500 ( 1748 PWs) bands (ev):
7.8514 8.3186 11.0716 11.1457 11.2482 14.1644 20.1469 25.1689
25.9869 30.7764
k =-0.0250-0.0250 0.9750 ( 1750 PWs) bands (ev):
7.8298 8.2997 11.0925 11.2355 11.2614 14.1889 19.9339 25.6640
25.8878 30.4809
k = 0.0000 0.0000 1.0000 ( 1756 PWs) bands (ev):
7.8225 8.2933 11.0990 11.2664 11.2664 14.1977 19.8614 25.8546
25.8546 30.3511
Writing output data file pwscf.save/
init_run : 1.92s CPU 2.00s WALL ( 1 calls)
electrons : 7.77s CPU 7.90s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.16s CPU 0.18s WALL ( 1 calls)
hinit0 : 1.57s CPU 1.58s WALL ( 1 calls)
Called by electrons:
c_bands : 7.77s CPU 7.90s WALL ( 1 calls)
v_of_rho : 0.15s CPU 0.16s WALL ( 1 calls)
newd : 0.14s CPU 0.21s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.03s CPU 0.05s WALL ( 41 calls)
cegterg : 6.93s CPU 7.03s WALL ( 41 calls)
Called by sum_band:
Called by *egterg:
h_psi : 5.53s CPU 5.59s WALL ( 604 calls)
s_psi : 0.25s CPU 0.26s WALL ( 604 calls)
g_psi : 0.06s CPU 0.06s WALL ( 522 calls)
cdiaghg : 0.18s CPU 0.18s WALL ( 563 calls)
Called by h_psi:
h_psi:pot : 5.50s CPU 5.55s WALL ( 604 calls)
h_psi:calbec : 0.26s CPU 0.26s WALL ( 604 calls)
vloc_psi : 4.98s CPU 5.03s WALL ( 604 calls)
add_vuspsi : 0.26s CPU 0.26s WALL ( 604 calls)
General routines
calbec : 0.25s CPU 0.25s WALL ( 604 calls)
fft : 0.05s CPU 0.05s WALL ( 13 calls)
ffts : 0.01s CPU 0.01s WALL ( 1 calls)
fftw : 4.38s CPU 4.43s WALL ( 7720 calls)
interpolate : 0.01s CPU 0.01s WALL ( 1 calls)
davcio : 0.00s CPU 0.01s WALL ( 82 calls)
Parallel routines
PWSCF : 10.71s CPU 11.48s WALL
This run was terminated on: 14:41:32 8Oct2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
bands.png

87.2 KB

&CONTROL
calculation = "nscf"
restart_mode = "restart"
tprnfor = .TRUE.
tstress = .TRUE.
pseudo_dir = '.'
/
&SYSTEM
a = 3.61000e+00
degauss = 2.00000e-02
ecutrho = 1.08000e+03
ecutwfc = 1.20000e+02
ibrav = 2
nat = 1
nspin = 1
ntyp = 1
occupations = "smearing"
smearing = "gaussian"
tot_charge = 0
/
&ELECTRONS
conv_thr = 1.00000e-08
mixing_beta = 4.00000e-01
/
K_POINTS {crystal_b}
3
0 0 0 20
0.5 0 0 20
0.5 0.5 0 0
ATOMIC_SPECIES
Cu 63.54600 Cu.pbe-dn-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {angstrom}
Cu 0.000000 0.000000 0.000000
--------------------------------------------------------------------------
The OpenFabrics (openib) BTL failed to initialize while trying to
allocate some locked memory. This typically can indicate that the
memlock limits are set too low. For most HPC installations, the
memlock limits should be set to "unlimited". The failure occured
here:
Local host: hpc05
OMPI source: btl_openib.c:753
Function: ompi_free_list_init_ex_new()
Device: qib0
Memlock limit: 65536
You may need to consult with your system administrator to get this
problem fixed. This FAQ entry on the Open MPI web site may also be
helpful:
http://www.open-mpi.org/faq/?category=openfabrics#ib-locked-pages
--------------------------------------------------------------------------
Program PWSCF v.6.4.1 starts on 8Oct2021 at 14:38:53
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
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Message from routine input:
WARNING: "startingwfc" set to atomic+random may spoil restart
Atomic positions and unit cell read from directory:
./pwscf.save/
file Cu.pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1735 769 223 47591 14163 2229
bravais-lattice index = 2
lattice parameter (alat) = 6.8219 a.u.
unit-cell volume = 79.3703 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 11.00
number of Kohn-Sham states= 10
kinetic-energy cutoff = 120.0000 Ry
charge density cutoff = 1080.0000 Ry
Exchange-correlation = PBE ( 1 4 3 4 0 0)
celldm(1)= 6.821911 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Cu read from file:
./Cu.pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: ba3d6c84e19846e79d48cdc68ff7152b
Pseudo is Ultrasoft + core correction, Zval = 11.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1199 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Cu 11.00 63.54600 Cu( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 41 gaussian smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0487805
k( 2) = ( -0.0250000 -0.0250000 0.0250000), wk = 0.0487805
k( 3) = ( -0.0500000 -0.0500000 0.0500000), wk = 0.0487805