トレース計算（参照先）
quantumespresso:半導体 [雑多な記録]
www2.yukawa.kyoto-u.ac.jp
入力ファイルの作成
$ pwd
~/q-e
$ ls -CF
CMakeLists.txt LAXlib/ README.md dft-d3/
CONTRIBUTING.md LR_Modules/ README_GPU.md environment_variables
COUPLE/ License TDDFPT/ external/
CPV/ MBD/ UtilXlib/ include/
Doc/ Makefile XClib/ install/
EPW/ Modules/ XSpectra/ logo.jpg
FFTXlib/ NEB/ archive/ make.inc
GUI/ PHonon/ atomic/ pseudo/
GWW/ PP/ bin/ test-suite/
HP/ PW/ cmake/ upflib/
KCW/ PWCOND/ configure*
KS_Solvers/ QEHeat/ dev-tools/
$ mkdir Si
$ cd Si/$ touch Si.scf.in
$ cat Si.scf.in
&control
prefix = 'Si',
calculation = 'scf',
pseudo_dir = '../pseudo/',
outdir = './',
/
&system
ibrav = 2, celldm(1) = 10.26, nat = 2, ntyp = 1,
ecutwfc = 12.0,
/
&electrons
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
Si 28.086 Si.pz-vbc.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS automatic
6 6 6 1 1 1計算の実行
$ ../bin/pw.x < Si.scf.in > Si.scf.out
../bin/pw.x: error while loading shared libraries: libmkl_gf_lp64.so.2: cannot open shared object file: No such file or directory
$ mkl_version
mkl_version: command not found
$ wget https://registrationcenter-download.intel.com/akdlm/irc_nas/19038/l_onemkl_p_2022.2.1.16993.sh
--2024-07-18 15:35:51-- https://registrationcenter-download.intel.com/akdlm/irc_nas/19038/l_onemkl_p_2022.2.1.16993.sh
Resolving registrationcenter-download.intel.com (registrationcenter-download.intel.com)... 23.204.75.218, 23.204.75.233
Connecting to registrationcenter-download.intel.com (registrationcenter-download.intel.com)|23.204.75.218|:443... connected.
HTTP request sent, awaiting response... 200 OK
Length: 18855985 (18M) [application/octet-stream]
Saving to: 'l_onemkl_p_2022.2.1.16993.sh'
l_onemkl_p_2022.2. 100%[================>] 17.98M 6.63MB/s in 2.7s
2024-07-18 15:35:54 (6.63 MB/s) - 'l_onemkl_p_2022.2.1.16993.sh' saved [18855985/18855985]
$ sudo sh ./l_onemkl_p_2022.2.1.16993.sh
Extract l_onemkl_p_2022.2.1.16993 to /home/morii-k/q-e/Si/l_onemkl_p_2022.2.1.16993...
[#########################################################################]
Extract l_onemkl_p_2022.2.1.16993 completed!
$ source /opt/intel/oneapi/setvars.sh
:: initializing oneAPI environment ...
-bash: BASH_VERSION = 5.1.16(1)-release
args: Using "$@" for setvars.sh arguments:
:: advisor -- latest
:: ccl -- latest
:: compiler -- latest
:: dal -- latest
:: debugger -- latest
:: dev-utilities -- latest
:: dnnl -- latest
:: dpcpp-ct -- latest
:: dpl -- latest
:: ipp -- latest
:: ippcp -- latest
:: mkl -- latest
:: mpi -- latest
:: tbb -- latest
:: vtune -- latest
:: oneAPI environment initialized ::
$ ../bin/pw.x < Si.scf.in > Si.scf.out
Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
$ wget https://pseudopotentials.quantum-espresso.org/upf_files/Si.pz-vbc.UPF
--2024-07-18 15:44:16-- https://pseudopotentials.quantum-espresso.org/upf_files/Si.pz-vbc.UPF
Resolving pseudopotentials.quantum-espresso.org (pseudopotentials.quantum-espresso.org)... 51.77.118.191
Connecting to pseudopotentials.quantum-espresso.org (pseudopotentials.quantum-espresso.org)|51.77.118.191|:443... connected.
HTTP request sent, awaiting response... 200 OK
Length: 74552 (73K)
Saving to: 'Si.pz-vbc.UPF'
Si.pz-vbc.UPF 100%[================>] 72.80K 65.4KB/s in 1.1s
2024-07-18 15:44:18 (65.4 KB/s) - 'Si.pz-vbc.UPF' saved [74552/74552]
$ ../bin/pw.x < Si.scf.in > Si.scf.out
$ grep -e 'estimated scf' Si.scf.out
estimated scf accuracy < 0.05703855 Ry
estimated scf accuracy < 0.00213906 Ry
estimated scf accuracy < 0.00006042 Ry
estimated scf accuracy < 0.00000095 Ry
estimated scf accuracy < 0.00000010 Ry
estimated scf accuracy < 2.2E-09 Ry
$ grep -e 'highest' Si.scf.out
highest occupied level (ev): 特定のk点におけるエネルギー
$ wget https://pseudopotentials.quantum-espresso.org/upf_files/Si.pbe-rrkj.UPF
--2024-07-18 15:54:51-- https://pseudopotentials.quantum-espresso.org/upf_files/Si.pbe-rrkj.UPF
Resolving pseudopotentials.quantum-espresso.org (pseudopotentials.quantum-espresso.org)... 51.77.118.191
Connecting to pseudopotentials.quantum-espresso.org (pseudopotentials.quantum-espresso.org)|51.77.118.191|:443... connected.
HTTP request sent, awaiting response... 200 OK
Length: 169135 (165K)
Saving to: 'Si.pbe-rrkj.UPF'
Si.pbe-rrkj.UPF 100%[================>] 165.17K 28.5KB/s in 5.8s
2024-07-18 15:54:58 (28.5 KB/s) - 'Si.pbe-rrkj.UPF' saved [169135/169135]
$ touch Si.bands.in
$ cat Si.bands.in
&control
prefix = 'Si',
calculation = 'bands',
pseudo_dir = '../pseudo/',
outdir = './',
/
&system
ibrav = 2, celldm(1) = 10.26, nat = 2, ntyp = 1,
ecutwfc = 12.0, nbnd = 8
/
&electrons
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-rrkj.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS
3
0.0 0.0 0.0 1
1.0 0.0 0.0 2
0.5 0.5 0.5 3
$ ../bin/pw.x < Si.bands.in > Si.bands.out
$ touch bands.in
$ cat bands.in
&bands
prefix = 'Si',
outdir = './tmp/',
filband = 'bands.dat',
/
$ ../bin/bands.x < bands.in > bands.out
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