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Merged
qzhu2017 merged 1 commit into from
Nov 26, 2025
Merged

LATTE calculator #315

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Binary file addedpyxtal/interface/LATTE_templates/LATTE_DOUBLE
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18 changes: 18 additions & 0 deletions pyxtal/interface/LATTE_templates/MDcontroller
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MAXITER= 1000
UDNEIGH= 25
DT= 0.25
TEMPERATURE= 300.0 RNDIST= GAUSSIAN SEEDINIT= UNIFORM
DUMPFREQ= 250
RSFREQ= 5000
WRTFREQ= 20
TOINITTEMP5= 1
THERMPER= 500
THERMRUN= 100000
NVTON= 5 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54
PTARGET= 1.0 NPTTYPE= ISO
SHOCKON= 0
SHOCKSTART= 100000
SHOCKDIR= 1
UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0
MDADAPT= 0
GETHUG= 0 E0= -1439.76 V0= 2959.6056192814552 P0= 0.128777
36 changes: 36 additions & 0 deletions pyxtal/interface/LATTE_templates/TBparam/bondints.nonortho
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Noints= 34
Element1 Element2 Kind H0 B1 B2 B3 B4 B5 R1 Rcut H0 B1 B2 B3 B4 B5 R1 Rcut
C C sss -8.934050 -1.604058 -0.520371 0.000000 -0.000000 1.400000 5.000000 5.500000 0.343720 -1.488604 -0.487281 0.055159 -0.006759 1.400000 5.000000 5.500000
C C sps 8.391509 -0.864267 -0.747101 0.000000 -0.000000 1.400000 5.000000 5.500000 -0.390127 -0.988150 -0.742529 0.192232 -0.038713 1.400000 5.000000 5.500000
C C pps 6.395707 -0.707833 -0.504416 0.000000 -0.000000 1.400000 5.000000 5.500000 -0.333411 0.070281 -1.873111 1.001934 -0.248703 1.400000 5.000000 5.500000
C C ppp -3.517340 -1.883201 -0.077008 0.000000 -0.000000 1.400000 5.000000 5.500000 0.209485 -1.849528 -0.382195 0.041854 -0.007993 1.400000 5.000000 5.500000
N N sss -5.707074 -2.306020 -0.273939 0.000000 -0.000000 1.500000 5.000000 5.500000 0.214793 -1.922919 -0.484915 0.079605 -0.016140 1.500000 5.000000 5.500000
N N sps 7.549866 -1.456625 -0.462899 0.000000 -0.000000 1.500000 5.000000 5.500000 -0.280782 -1.461806 -0.658868 0.184148 -0.045965 1.500000 5.000000 5.500000
N N pps 6.497746 -1.294480 -0.324354 0.000000 -0.000000 1.500000 5.000000 5.500000 -0.284850 -0.696498 -1.300096 0.709604 -0.206469 1.500000 5.000000 5.500000
N N ppp -2.740779 -2.249729 -0.096116 0.000000 -0.000000 1.500000 5.000000 5.500000 0.127020 -2.153332 -0.355743 0.037623 -0.008967 1.500000 5.000000 5.500000
O O sss -14.937277 -1.614961 -0.339180 0.000000 -0.000000 1.200000 5.000000 5.500000 0.282381 -1.963517 -0.596227 0.127360 -0.025179 1.200000 5.000000 5.500000
O O sps 13.700053 -1.854109 -0.332985 0.000000 -0.000000 1.200000 5.000000 5.500000 -0.344630 -1.366777 -0.834614 0.247931 -0.052705 1.200000 5.000000 5.500000
O O pps 9.001815 -1.460299 -0.268820 0.000000 -0.000000 1.200000 5.000000 5.500000 -0.290473 -0.248901 -1.733179 0.798610 -0.182073 1.200000 5.000000 5.500000
O O ppp -5.107343 -2.099762 -0.046522 0.000000 -0.000000 1.200000 5.000000 5.500000 0.178501 -2.194056 -0.388997 0.045256 -0.009246 1.200000 5.000000 5.500000
C O sss -11.005303 -1.978634 -0.454607 0.000000 -0.000000 1.200000 5.000000 5.500000 0.363767 -1.567417 -0.578872 0.096984 -0.015546 1.200000 5.000000 5.500000
C O sps 9.800910 -1.179193 -0.394262 0.000000 -0.000000 1.200000 5.000000 5.500000 -0.359462 -0.857862 -0.926813 0.267938 -0.050923 1.200000 5.000000 5.500000
O C sps 13.727062 -1.387462 -0.346539 0.000000 -0.000000 1.200000 5.000000 5.500000 -0.442630 -1.081792 -0.815689 0.217586 -0.042192 1.200000 5.000000 5.500000
C O pps 8.337188 -0.888428 -0.493834 0.000000 -0.000000 1.200000 5.000000 5.500000 -0.298197 0.340651 -2.095903 0.981487 -0.212677 1.200000 5.000000 5.500000
C O ppp -5.023209 -2.142009 -0.109942 0.000000 -0.000000 1.200000 5.000000 5.500000 0.230948 -1.917887 -0.404058 0.047634 -0.008733 1.200000 5.000000 5.500000
C N sss -7.016284 -2.145166 -0.493367 0.000000 -0.000000 1.500000 5.000000 5.500000 0.253524 -1.742054 -0.483621 0.066958 -0.011254 1.500000 5.000000 5.500000
C N sps 7.729578 -1.402928 -0.674396 0.000000 -0.000000 1.500000 5.000000 5.500000 -0.302838 -1.236485 -0.697479 0.192271 -0.044565 1.500000 5.000000 5.500000
N C sps 8.383196 -1.502518 -0.426192 0.000000 -0.000000 1.500000 5.000000 5.500000 -0.327300 -1.337970 -0.658645 0.172226 -0.040512 1.500000 5.000000 5.500000
C N pps 6.152442 -0.943910 -0.495091 0.000000 -0.000000 1.500000 5.000000 5.500000 -0.306999 -0.484299 -1.437805 0.801708 -0.226829 1.500000 5.000000 5.500000
C N ppp -2.854177 -2.054023 -0.102927 0.000000 -0.000000 1.500000 5.000000 5.500000 0.148675 -2.034035 -0.364707 0.038393 -0.008457 1.500000 5.000000 5.500000
N O sss -9.800110 -2.389434 -0.427942 0.000000 -0.000000 1.200000 5.000000 5.500000 0.322615 -1.772266 -0.584180 0.113994 -0.020655 1.200000 5.000000 5.500000
N O sps 10.697957 -1.408732 -0.530055 0.000000 -0.000000 1.200000 5.000000 5.500000 -0.357853 -1.133974 -0.870166 0.257093 -0.051703 1.200000 5.000000 5.500000
O N sps 11.422880 -1.038934 -0.320181 0.000000 -0.000000 1.200000 5.000000 5.500000 -0.393584 -1.223014 -0.820414 0.233193 -0.047389 1.200000 5.000000 5.500000
N O pps 8.884051 -1.188542 -0.400780 0.000000 -0.000000 1.200000 5.000000 5.500000 -0.298451 0.023080 -1.883157 0.874215 -0.193692 1.200000 5.000000 5.500000
N O ppp -4.735483 -2.221835 -0.071803 0.000000 -0.000000 1.200000 5.000000 5.500000 0.204625 -2.055114 -0.392109 0.047073 -0.009193 1.200000 5.000000 5.500000
H C sss -9.355801 -1.312466 -0.697473 0.000000 -0.000000 1.100000 5.000000 5.500000 0.402044 -1.504587 -0.627071 0.078410 -0.009699 1.100000 5.000000 5.500000
H C sps 7.623792 -0.970945 -0.448309 0.000000 -0.000000 1.100000 5.000000 5.500000 -0.483327 -0.960315 -0.992701 0.385761 -0.110502 1.100000 5.000000 5.500000
H N sss -11.722444 -1.503544 -0.624941 0.000000 -0.000000 1.000000 5.000000 5.500000 0.428682 -1.583978 -0.681399 0.106288 -0.016236 1.000000 5.000000 5.500000
H N sps 9.348231 -1.216607 -0.426100 0.000000 -0.000000 1.000000 5.000000 5.500000 -0.481404 -0.890317 -1.126260 0.448262 -0.119891 1.000000 5.000000 5.500000
H O sss -11.247450 -1.784903 -0.510711 0.000000 -0.000000 1.000000 5.000000 5.500000 0.389257 -1.773934 -0.716854 0.121158 -0.021296 1.000000 5.000000 5.500000
H O sps 9.307728 -1.303985 -0.383430 0.000000 -0.000000 1.000000 5.000000 5.500000 -0.433289 -1.029012 -1.143228 0.460892 -0.129739 1.000000 5.000000 5.500000
H H sss -9.160773 -1.160165 -0.468804 0.000000 -0.000000 0.750000 5.000000 5.500000 0.561801 -1.452310 -0.815589 0.090827 -0.015928 0.750000 5.000000 5.500000
42 changes: 42 additions & 0 deletions pyxtal/interface/LATTE_templates/TBparam/control.in
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Control= 1
BASISTYPE= NONORTHO
SCLTYPE= EXP
DEBUGON= 0
FERMIM= 6
CGORLIB= 1 CGTOL= 1.0e-6
KBT= 0.2
NORECS= 1
ENTROPYKIND= 1
PPOTON= 1 PLUSDON= 1
SPINON= 0 SPINTOL= 1.0e-6
ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-6
COULACC= 1.0e-6 COULCUT= 12.0 COULR1= 50.0
MAXSCF= 100
BREAKTOL= 1.0E-6 MINSP2ITER= 22 SP2CONV= REL
FULLQCONV= 1 QITER= 2
QMIX= 0.05 SPINMIX= 0.1 MDMIX= 0.125
ORDERNMOL= 0
SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4
MSPARSE= 3000
LCNON= 0 LCNITER= 4 CHTOL= 0.01
SKIN= 1.0
RELAX= 1 RELAXTYPE= SD MAXITER= 30 RLXFTOL= 0.100
MDON= 0
PBCON= 1
RESTART= 0
CHARGE= 0
XBO= 1
XBODISON= 1
XBODISORDER= 5
NGPU= 1
KON= 0
COMPFORCE= 1
DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2
PPFITON= 0
ALLFITON= 0
PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6
PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200
PARREP= 0
ER= 1.0
NVTON=5
RSFREQ= 1000
45 changes: 45 additions & 0 deletions pyxtal/interface/LATTE_templates/TBparam/control.in.bak
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Control= 1
BASISTYPE= NONORTHO
SCLTYPE= EXP
DEBUGON= 0
FERMIM= 6
CGORLIB= 1 CGTOL= 1.0e-6
KBT= 0.2
NORECS= 1
ENTROPYKIND= 1
PPOTON= 1 PLUSDON= 1
SPINON= 0 SPINTOL= 1.0e-6
ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-6
COULACC= 1.0e-6 COULCUT= 12.0 COULR1= 50.0
MAXSCF= 100
BREAKTOL= 1.0E-6 MINSP2ITER= 22 SP2CONV= REL
FULLQCONV= 1 QITER= 2
QMIX= 0.05 SPINMIX= 0.1 MDMIX= 0.125
ORDERNMOL= 0
SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4
MSPARSE= 3000
LCNON= 0 LCNITER= 4 CHTOL= 0.01
SKIN= 1.0
RELAX=1
MDON= 0
PBCON= 1
RESTART=1
CHARGE= 0
XBO= 1
XBODISON= 1
XBODISORDER= 5
NGPU= 1
KON= 0
COMPFORCE= 1
DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2
PPFITON= 0
ALLFITON= 0
PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6
PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200
PARREP= 0
ER= 1.0
NVTON=5

# --- Appended by LATTECalc ---
MAXITER=300
RLXFTOL=1.0E-03
6 changes: 6 additions & 0 deletions pyxtal/interface/LATTE_templates/TBparam/electrons.dat
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Noelem= 4
Element basis Numel Es Ep Ed Ef Mass HubbardU Wss Wpp Wdd Wff
N sp 5.000000 -18.543798 -7.862407 0.000000 0.000000 14.006700 17.053958 0.000000 -0.6934 0.000000 0.000000
H s 1.000000 -6.237968 0.000000 0.000000 0.000000 1.007900 13.684855 -2.23400 0.000000 0.000000 0.000000
C sp 4.000000 -13.736556 -4.748938 0.000000 0.000000 12.010000 10.522540 0.000000 -0.618100 0.000000 0.000000
O sp 6.000000 -23.833752 -9.645001 0.000000 0.000000 15.999400 14.443874 0.000000 -0.757650 0.000000 0.000000
12 changes: 12 additions & 0 deletions pyxtal/interface/LATTE_templates/TBparam/ppots.nonortho
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Nopps= 10
Ele1 Ele2 A0 A1 A2 A3 A4 A5 A6 C R1 Rcut
N O 0.585174 -13.630616 -16.729136 -16.589565 0.000000 1.200000 0.000000 0.000000 2.000000 2.500000
C N 0.148562 -13.512681 -14.280038 -9.118015 0.000000 1.500000 0.000000 0.000000 2.000000 2.500000
N N 0.032636 -18.399587 -19.546888 -10.810899 0.000000 1.500000 0.000000 0.000000 2.000000 2.500000
C O 1.670258 -9.549889 -10.137473 -12.295289 0.000000 1.200000 0.000000 0.000000 2.000000 2.500000
C C 0.309908 -13.092197 -15.134245 -10.913844 0.000000 1.400000 0.000000 0.000000 2.000000 2.500000
O O 2.572927 -7.103864 -6.904440 -12.090310 0.000000 1.200000 0.000000 0.000000 2.000000 2.500000
N H 0.968008 -8.760215 -8.873476 -11.230357 0.000000 1.000000 0.000000 0.000000 1.600000 2.000000
O H 0.508863 -11.440143 -16.239463 -23.819501 0.000000 1.000000 0.000000 0.000000 1.600000 2.000000
C H 0.206824 -14.019158 -21.991607 -25.118148 0.000000 1.100000 0.000000 0.000000 1.600000 2.000000
H H 0.204732 -16.086792 -24.718534 0.000000 0.000000 0.750000 0.000000 0.000000 1.200000 1.400000
10 changes: 10 additions & 0 deletions pyxtal/interface/LATTE_templates/TBparam/ppotsplusD.nonortho
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noppd= 4
s6= 1.0384807055937466
ganna= 23.000000000000000
rcut= 12.0
ppele r0 c6
C 1.981760173 17.100000000
H 1.282315406 1.660000000
N 1.806898982 11.500000000
O 1.771926743 7.200000000

89 changes: 89 additions & 0 deletions pyxtal/interface/LATTE_templates/alpha_match.cif
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#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 1.1.0)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at University of Nevada Las Vegas #
#############################################################
data_1-d0.770-spg77-e24.076

_symmetry_space_group_name_H-M 'P42'
_symmetry_Int_Tables_number 77
_symmetry_cell_setting tetragonal
_cell_length_a 22.272039
_cell_length_b 22.272039
_cell_length_c 7.349282
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
_cell_volume 3645.565192

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-y, x, z+1/2'
4 'y, -x, z+1/2'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
O O 4 0.961000 0.637000 0.187000 1
C C 4 0.909000 0.654000 0.187000 1
N N 4 0.874000 0.666000 0.039000 1
C C 4 0.817000 0.686000 0.093000 1
C C 4 0.768000 0.706000 -0.009000 1
C C 4 0.718000 0.727000 0.090000 1
C C 4 0.718000 0.727000 0.284000 1
C C 4 0.768000 0.706000 0.383000 1
C C 4 0.817000 0.687000 0.282000 1
N N 4 0.874000 0.666000 0.336000 1
C C 4 0.660000 0.751000 0.369000 1
C C 4 0.610000 0.712000 0.284000 1
C C 4 0.569000 0.677000 0.383000 1
C C 4 0.529000 0.643000 0.281000 1
N N 4 0.487000 0.599000 0.335000 1
C C 4 0.463000 0.570000 0.187000 1
O O 4 0.431000 0.526000 0.187000 1
N N 4 0.487000 0.599000 0.039000 1
C C 4 0.529000 0.643000 0.093000 1
C C 4 0.569000 0.677000 -0.009000 1
C C 4 0.610000 0.712000 0.090000 1
C C 4 0.660000 0.751000 0.006000 1
C C 4 0.652000 0.813000 0.091000 1
C C 4 0.647000 0.867000 -0.009000 1
C C 4 0.642000 0.920000 0.093000 1
N N 4 0.640000 0.981000 0.039000 1
C C 4 0.640000 1.018000 0.187000 1
O O 4 0.641000 1.073000 0.187000 1
N N 4 0.640000 0.981000 0.336000 1
C C 4 0.642000 0.920000 0.282000 1
C C 4 0.647000 0.867000 0.383000 1
C C 4 0.652000 0.813000 0.284000 1
H H 4 0.887000 0.659000 -0.092000 1
H H 4 0.769000 0.706000 -0.156000 1
H H 4 0.769000 0.706000 0.531000 1
H H 4 0.887000 0.659000 0.466000 1
H H 4 0.660000 0.751000 0.518000 1
H H 4 0.569000 0.676000 0.530000 1
H H 4 0.481000 0.585000 0.466000 1
H H 4 0.481000 0.585000 -0.092000 1
H H 4 0.569000 0.676000 -0.156000 1
H H 4 0.660000 0.751000 -0.143000 1
H H 4 0.648000 0.868000 -0.156000 1
H H 4 0.639000 0.995000 -0.092000 1
H H 4 0.639000 0.995000 0.466000 1
H H 4 0.648000 0.868000 0.531000 1
#END
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