Manual For MBXASPY
User Manual:
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Page Count: 10
!TUTORIAL!FOR!MBXASPY!
(!Many-Body!XAS!with!Python)!
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Installation!
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git checkout overlap
git pull
make shirley
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module load shirley_overlap/QE4.3
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git clone https://github.com/yufengliang/mbxaspy ~/mbxaspy
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Generate!the!pseudos!and!other!auxiliary!Diles
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https://github.com/yufengliang/uspp-dgp
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cd uspp-dgp/Source
make clean
make
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cd shirley_QE4.3.overlap/upftools
make clean
make
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cd shirley_QE4.3.overlap/corerepair_dipole
make clean
make
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cd uspp-dgp/Work/006-C
ls
drwxr-x--- 2 yfliang yfliang 512 Dec 15 11:18 006-C-ca--bm
drwxr-x--- 2 yfliang yfliang 512 Dec 15 11:18 006-C-gpbe--bm
drwxr-x--- 2 yfliang yfliang 4096 Dec 15 11:28 006-C-gpbe--yufengl
drwxr-x--- 2 yfliang yfliang 4096 Dec 15 11:18 006-C-gpbe-1s1--yufengl
drwxr-x--- 2 yfliang yfliang 512 Dec 15 11:18 006-C-gpw-n-campos
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cp -r 006-C-ca—bm 006-C-pbe-your_name
cd 006-C-pbe-your_name
make clean
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1 1 0 0 0 3 ifae,ifpsp,ifprt,ifplw,ilogd (5i5)
2 1.50 -2.4 1.6 80 rlogd,emin,emax,nnt (3f10.5,i5)
3 1.0d-11 1.0d-09 0.5 0 thresh,tol,damp,maxit (2e10.1,f10.5,i5)
4 C title (a20)
5 6.0 0.0 0.0 z,xion,exfact (f7.2,2f10.5)
6 80.0 6.0 59.0 rmax,aasf,bbsf (3f10.5)
7 3 0 ncspvs,irel (2i5)
8 100 2. -20.0 nnlz,wwnl,ee (i4,f7.3,f14.6)
9 200 2. -1.0 nnlz,wwnl,ee (i4,f7.3,f14.6)
10 210 2. -0.5 nnlz,wwnl,ee (i4,f7.3,f14.6)
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1 0 2 1 1 3 ifae,ifpsp,ifprt,ifplw,ilogd (5i5)
2 1.50 -2.4 1.6 80 rlogd,emin,emax,nnt (3f10.5,i5)
3 1.0d-11 1.0d-09 0.5 0 thresh,tol,damp,maxit (2e10.1,f10.5,i5)
4 C title (a20)
5 1 2 2 ncores,nvales,nang (3i5)
6 10.0 20.0 40.0 10.0 besrmax,besemin,besemax,besde (4f10.5)
7 3 0 0.8 keyps,ifpcor,rinner (2i5,f10.5)
8 4 1.0 nbeta,rcloc (i5,f10.5)
9 1.1 1.1 0.0 rc (3f10.5)
10 0 0 -1.2 2 lll,keyee,eeread,iptype (2i5,f10.5,i5)
11 0 0 0.2 2 lll,keyee,eeread,iptype (2i5,f10.5,i5)
12 1 0 -0.6 2 lll,keyee,eeread,iptype (2i5,f10.5,i5)
13 1 0 0.2 2 lll,keyee,eeread,iptype (2i5,f10.5,i5)
14 8 10.0 npf,ptryc (i5,f10.5)
15 2 0 0.0 1 lloc,keyee,eloc,iploctype (2i5,f10.5,i5)
16 3 8 10.0 ifqopt,nqf,qtryc (2i5,f10.5)
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make clean
make
../../../Bin/runatom.x c_ae_s2p2.adat c_ae_s2p2.out c_ae_s2p2.ae c_ae_s2p2.atwf c_ae_s2p2.logd
dummy
beginning execution pseudopotential program version 7.3.6
beginning the all electron calculation
completed self-consistent cycle 1 delta = 0.2499440D+01
completed self-consistent cycle 2 delta = 0.1027510D+01
……
completed self-consistent cycle 37 delta = 0.1375697D-08
completed self-consistent cycle 38 delta = 0.7350098D-09
all electron calculation completed
../../../Bin/runatom.x c_ps.adat c_ps.out c_ae_s2p2.ae c_ps.atwf c_ps.logd c_ps.uspp
beginning execution pseudopotential program version 7.3.6
beginning the all electron calculation
completed self-consistent cycle 1 delta = 0.6194983D-10
all electron calculation completed
constructing ibeta = 1
constructing ibeta = 2
constructing ibeta = 3
constructing ibeta = 4
construction of qqq and ddd complete
pseudizing qfuncs for beta= 1
pseudizing qfuncs for beta= 2
pseudizing qfuncs for beta= 3
pseudizing qfuncs for beta= 4
qfunc pseudized
transformation of q and d complete
transformation of qfunc complete
transformation of qfcoef complete
fourier transforming the qfunctions
solving the schroedinger equation
descreening the potential
writing the pseudopotential to file
fourier analysing pseudowavefunctions
computing the logarithmic derivatives
beginning search for possible ghost states
eigensolution in bessel basis with cutoff 20.00
eigensolution in bessel basis with cutoff 30.00
eigensolution in bessel basis with cutoff 40.00
A%7':,"'.8,"27'L$'*L2$'-,'.$$'-8$.$';)2$.V'
-rw-r----- 1 yfliang yfliang 2237 Dec 15 13:33 Makefile
-rw-r----- 1 yfliang yfliang 1333 Dec 15 13:33 README
-rw-r----- 1 yfliang yfliang 652 Dec 15 13:40 c_ae_s2p2.adat
-rw-rw---- 1 yfliang yfliang 20572 Dec 15 14:03 c_ae_s2p2.ae
-rw-rw---- 1 yfliang yfliang 2040 Dec 15 14:03 c_ae_s2p2.logd
-rw-rw---- 1 yfliang yfliang 90430 Dec 15 14:03 c_ae_s2p2.out
-rw-r----- 1 yfliang yfliang 1104 Dec 15 13:47 c_ps.adat
-rw-rw---- 1 yfliang yfliang 141328 Dec 15 14:03 c_ps.atwf
-rw-rw---- 1 yfliang yfliang 4080 Dec 15 14:03 c_ps.logd
-rw-rw---- 1 yfliang yfliang 600089 Dec 15 14:03 c_ps.out
-rw-rw---- 1 yfliang yfliang 98088 Dec 15 14:03 c_ps.uspp
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shirley_QE4.3.overlap/upftools/uspp2upf.x
Input file > c_ps.uspp
Pseudopotential successfully read
Output PP file in UPF format : c_ps.uspp.UPF
*** PLEASE TEST BEFORE USING!!! ***
review the content of the PP_INFO fields
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