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Merge branch 'main' of github.com:bigbrosci/q-robot into main
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‎.gitignore

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*.pyc
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*__pycache__
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*.swp*
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POTCAR
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PSCTR

‎actions/pp.py

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import sys, os
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from potcar import *
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#Check if POSCAR in the folder
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is_poscar_here = False
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if os.path.isfile('POSCAR'):
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is_poscar_here = True
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else:
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print('%s\n' %('%' * 40))
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print('\nWARNING!!! No POSCAR in current folder!!\n' * 2 )
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print('%s\n' %('%' * 40))
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if len(sys.argv[:]) == 1:
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'''Auto mode by reading the POSCAR'''
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if is_poscar_here:
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print('POTCAR is Generated by reading POSCAR!')
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poscar = open('POSCAR', 'r')
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lines = poscar.readlines()
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poscar.close()
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ele_list = lines[5].rstrip().split() ## Read the element line
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if ele_list[0].isdigit():
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'''For VASP4 and ASE type POSCAR without elements in line 6'''
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print('\nASE type POSCAR\n')
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ele_list = lines[0].rstrip().split()
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print('\nPOSCAR Format: VASP4\n')
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ele_list = lines[0].rstrip().split()
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concatenate(ele_list)
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if os.path.isfile('POTCAR'):
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read_potcar('POTCAR')
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read_potcar('POTCAR')
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else:
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if os.path.isfile('POTCAR'):
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read_potcar('POTCAR')
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else:
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print('\nBut you can generate POTCAR by using command: pp.py element1 element2 ....\n')
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print('%s' %('%' * 40))
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print('\nWARNING!!!'*3 )# * 2 )
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print('''
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\nPOTCAR CANNOT be automatically generated due to the missing POSCAR!!!\n
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But you can make it by using command below:\n
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pp.py element1 element2 ....\n''')
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print('%s' %('%' * 40))
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if len(sys.argv) > 1 :
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'''Make POTCAR manually.'''
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ele_list = sys.argv[1:]
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concatenate(ele_list)
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if os.path.isfile('POTCAR'):
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read_potcar('POTCAR')
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read_potcar('POTCAR')

‎books/potpaw_PBE.54/README.UPDATES

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if you use any of these potentials you need to put a reference to
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G. Kresse, and J. Joubert,
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"From ultrasoft pseudopotentials to the projector augmented wave method",
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Phys. Rev. B {\bf 59}, 1758 (1999).
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UPDATES for March 2002 release
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==============================
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*4.8.2002 Na core radius reduced
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*4.8.2002 Cs_sv s cutoff reduced
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*4.8.2002 Ga updated, d reference energy set to 0.1
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*4.8.2002 Sn updated, f reference energy set to -0.2
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*4.8.2002 In NEW generated
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*4.8.2002 Tl NEW generated
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*4.8.2002 Bi NEW generated
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*4.8.2002 V updated, since it had a ghostate in the MD
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*4.8.2002 Ti updated
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*4.8.2002 Sc NEW generated
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*4.8.2002 Y NEW generated
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*4.8.2002 Te d&f potentials softened (23 instead 7)
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*4.8.2002 I d&f potentials softened (23 instead 7)
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both yield now reliable lattice constants
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at default cutoff
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*4.8.2002 Sn d&f potentials softened (23 instead 7)
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*4.8.2002 mass corrected for Pr
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*4.8.2002 Eu regenerated for 91
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*4.8.2002 Mo_pv potential rengerated since a s ghostate
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existed above the Fermi-level
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*4.8.2002 Mo potential rengerated since a s ghostate
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existed above the Fermi-level
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*4.8.2002 Nb_pv potential rengerated since a s ghostate
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existed above the Fermi-level
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*4.8.2002 Al_h, Si_h, P_h, S_h, Cl_h, Ga_h, Ge_h generated
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17.1.2003 Tc, Er_2 generated
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17.1.2003 default cutoff for Li increased to 140, and softer d
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17.1.2003 P S and Cl: local potential softened and cutoff increased
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20.1.2003 Tm_3 regenerated (ghostate)
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20.1.2003 Hf, Ta, Re and Os generated
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20.1.2003 Os_pv regenerated (ghostate)
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22.1.2003 B_s generated
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24.2.2003 Yb regenereted (old potential was RPBE)
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UPDATES since 24Feb03 release (not complete)
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============================================
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11.4.2003 As_d potential generated
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06.2.2004 B_h, C_h, N_h, O_h, F_h and H_h regenerated
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new versions include partial core corrections
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03.6.2004 Si_h updated, ghoststate in p
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16.8.2004 Al_h removed because of ghostate problem
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10.9.2004 Li_sv updated since LiH dimer description was unsatisfactory
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04.2.2005 Pd_pv_new, Rh_pv_new, Ru_pv_new, Ru_sv, Tc_pv_new, Mo_pv_new generated:
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smaller p core radius, f PP as local potential
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04.2.2005 Ag_new, Pd_new, Rh_new, Ru_new, Tc_new updated: f PP as local potential
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04.2.2005 Mo_sv Ru_sv Zn_pv generated
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04.2.2005 Zr_sv_new generated: f local and smaller core radii
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04.2.2005 Sc regenerated: was for 91 instead of PE
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03.3.2005 Ce_h regenerated with improved f and second p projector at 1 eV
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02.3.2006 Mo_sv smaller core radius for d chosen
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28.8.2006 Er potential updated, valence corrected, p shifted to 2.0 eV, f radius
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decreased
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19.9.2006 Na_pv updated because of ghoststate above Fermi level
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04.4.2007 Mg_pv smaller p core radius (1.6) to improve transferability
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UPDATES since 20Apr07 release
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=============================
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20.4.2007 Ag replaced by Ag_new
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20.4.2007 Cu replaced by Cu_new
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20.4.2007 Mg replaced by Mg_new
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20.4.2007 Mo_pv replaced by Mo_pv_new
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20.4.2007 Pt replaced by Pt_new
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20.4.2007 Pd replaced by Pd_new
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20.4.2007 Pd_pv replaced by Pd_pv_new
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20.4.2007 Rh replaced by Rh_new
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20.4.2007 Rh_pv replaced by Rh_pv_new
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20.4.2007 Ru replaced by Ru_new
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20.4.2007 Ru_pv replaced by Ru_pv_new
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20.4.2007 Tc replaced by Tc_new
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20.4.2007 Tc_pv replaced by Tc_pv_new
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20.4.2007 Zr_sv replaced by Zr_sv_new
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25.5.2007 Nb_sv f shell as local potential
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25.5.2007 Y_sv f shell as local potential
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20.4.2007 Ti_sv replaced by Ti_sv_new X
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02.8.2007 V_sv replaced by V_sv_new
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02.8.2007 Cr_pv replaced by Cr_pv_new
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02.8.2007 Mn_pv replaced by Mn_pv_new
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02.8.2007 Fe_pv replaced by Fe_pv_new
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02.8.2007 Co replaced by Co_new
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02.8.2007 Ni replaced by Ni_new
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26.3.2009 Fe_sv updated
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26.3.2009 Fr_sv generated
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26.3.2009 Ra_sv generated
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26.3.2009 Ge_d updated
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26.3.2009 Hf_sv generated
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26.3.2009 Mn_sv generated
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26.3.2009 Po updated
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26.3.2009 Po_d generated
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26.3.2009 Am generated
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26.3.2009 At generated
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26.3.2009 At_d generated
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26.3.2009 Au replaced by Au_new
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26.3.2009 Co_sv generated
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26.3.2009 Cr_sv generated
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26.3.2009 W_pv replaced by W_pv_new
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06.7.2010 Ga_d updated, better high energy scattering (GW ready)
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15.3.2012 Li_sv_GW 3rd s reference energy moved to 13 Ry
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GW potentials generated
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UPDATES since 19Apr12 release
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=============================
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04.5.2012 Si_GW core radius for first s projector increased back to 1.9
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16.5.2012 La_GW potential generated
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22.6.2012 Bi_d_GW potential updated to include f projectors
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04.7.2012 Zn_pv_GW retired and no longer distributed
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instead Zn_sv_GW_s (softer Zn_sv_GW potential) mostly identical to Zn_pv_GW distributed
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01.8.2012 H1.25 update of ENMAX = 250 ENMIN = 200
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01.8.2012 Mg default cutoff increased to ENMAX =200 and ENMIN = 100 (compatible to LDA)
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UPDATES since 6Aug12 release
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=============================
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30.11.2012 V_sv_GW updated 3rd p projector moved to 7 eV since old potential failed at large ENCUT
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01.02.2013 Pd_sv_GW included in the distribution
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15.03.2013 Ge_d_GW updated s partial waves: are now normconserving better agreement with Ge_sv_GW
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15.03.2013 Ga_d_GW updated s partial waves: are now normconserving better agreement with Ga_sv_GW
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15.03.2013 In_d_GW updated s partial waves almost normconserving, f scattering included
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15.03.2013 Sn_d_GW updated s partial waves almost normconserving, f scattering included
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15.03.2013 Sb_d_GW updated s partial waves almost normconserving
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15.03.2013 Cd_pv_GW removed (bad performance)
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15.03.2013 Cd_sv_GW new reasonably soft GW potential (320 eV)
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19.03.2013 Si_GW_new s partial waves almost normconserving better agreement with Si_sv_GW
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23.05.2013 C_h_GW commited, almost normconserving partial waves
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03.07.2013 N_h_GW commited, almost normconserving partial waves, s energies changed
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23.05.2013 O_h_GW commited, almost normconserving partial waves
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03.07.2013 F_h_GW commited, almost normconserving partial waves, s energies changed
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31.05.2013 F_h updated, smaller s core radius
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19.06.2013 Rh_sv_GW updated: third p projector at low energies
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21.08.2013 Kr_GW updated, improved s NC, d projectors (previous potential had s ghoststates at high energy)
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21.08.2013 Ar_GW updated, improved s NC
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21.08.2013 Ne_GW updated, smaller p core radius (improved NC)
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13.09.2013 Au_pv_GW removed (unreliable DFT lattice constants)
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13.09.2013 Au_sv_GW added (2 p core projectors)
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13.09.2013 Cu_pv_GW removed (unreliable DFT lattice constants)
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13.09.2013 Cu_sv_GW added (2 p core projectors)
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22.11.2013 In_sv_GW revised, d core radius made smaller
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22.11.2013 Sn_sv_GW created
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22.11.2013 Sb_sv_GW created
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22.11.2013 Te_sv_GW created
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22.11.2013 Cd_sv_GW d core radius decreased to 2.0, s almost NC
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25.11.2013 Ga_pv_GW removed (instead new Ga_sv_GW should be used, see below)
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05.12.2013 Y_sv_GW Zr_sv_GW Nb_sv_GW Mo_sv_GW Tc_sv_GW Ru_sv_GW Rh_sv_GW Pd_sv_GW Ag_sv_GW
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d core radius decreased to 2.0, s almost NC
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old potentials are available in _old
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05.12.2013 Sc_sv_GW Ti_sv_GW V_sv_GW Cr_sv_GW Mn_sv_GW Fe_sv_GW Co_sv_GW Ni_sv_GW Cu_sv_GW Zn_sv_GW Ga_sv_GW Ge_sv_GW
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d core radius decreased to 1.9 a.u., s almost NC
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old potentials are available in _old
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04.04.2014 Si_h potential added (s core shell is in valence)
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04.04.2014 Pb_sv_GW generated (updated on 14.04.2014)
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14.04.2014 Pb_d_GW smaller s core radius more f projectors
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16.04.2014 Cd_sv_GW generated with more reasonable atomic configuration
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16.04.2014 Hg_sv_GW generated
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16.04.2014 Tl_d_GW Tl_sv_GW generated
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16.04.2014 Bi_d_GW Bi_sv_GW generated
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16.04.2014 Po_d_GW Po_sv_GW generated
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16.04.2014 At_d_GW At_sv_GW generated
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16.04.2014 Rn_d_GW Rn_sv_GW generated
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16.04.2014 Ne_GW_new moved to Ne_GW (includes f non-locality)
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17.04.2014 At_d removed (too small lattice constant used At_d_GW instead)
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18.04.2014 Pt_pv_GW Rh_pv_GW Ru_pv_GW removed (unreliable DFT lattice constants)
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20.05.2014 F_h_GW updated (smaller partial core radius)
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21.11.2014 Sm potential updated (d ghoststate, no convergence)
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16.01.2015 Hf_sv_GW, f projector places closer to vacuum level to improve f scattering
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27.02.2015 Ne_GW_soft renamed to Ne_s_GW
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26.04.2015 Ge_sv_GW updated (RPA convergence) 3rd s channel, 2nd f 6.0 Ry
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11.05.2015 Na_sv_GW updated (smaller core radii but, harder)
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22.05.2015 P_sv_GW_nc updated (smaller local core radius, 3rd p shifted down to 2.7 eV)
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04.09.2015 W_sv generated, W_pv removed because of s ghoststate above E-fermi
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