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qzhu2017qzhu2017
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Merge pull request #315 from mmukta/master
LATTE calculator
2 parents ac2534b + 7b99562 commit 295240c

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‎pyxtal/interface/LATTE_templates/LATTE_DOUBLE‎

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‎pyxtal/interface/LATTE_templates/MDcontroller‎

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MAXITER= 1000
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UDNEIGH= 25
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DT= 0.25
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TEMPERATURE= 300.0 RNDIST= GAUSSIAN SEEDINIT= UNIFORM
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DUMPFREQ= 250
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RSFREQ= 5000
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WRTFREQ= 20
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TOINITTEMP5= 1
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THERMPER= 500
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THERMRUN= 100000
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NVTON= 5 NPTON= 0 AVEPER= 1000 FRICTION= 1000.0 SEED= 54
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PTARGET= 1.0 NPTTYPE= ISO
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SHOCKON= 0
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SHOCKSTART= 100000
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SHOCKDIR= 1
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UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0
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MDADAPT= 0
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GETHUG= 0 E0= -1439.76 V0= 2959.6056192814552 P0= 0.128777

‎pyxtal/interface/LATTE_templates/TBparam/bondints.nonortho‎

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Noints= 34
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Element1 Element2 Kind H0 B1 B2 B3 B4 B5 R1 Rcut H0 B1 B2 B3 B4 B5 R1 Rcut
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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

‎pyxtal/interface/LATTE_templates/TBparam/control.in‎

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Control= 1
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BASISTYPE= NONORTHO
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SCLTYPE= EXP
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DEBUGON= 0
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FERMIM= 6
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CGORLIB= 1 CGTOL= 1.0e-6
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KBT= 0.2
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NORECS= 1
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ENTROPYKIND= 1
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PPOTON= 1 PLUSDON= 1
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SPINON= 0 SPINTOL= 1.0e-6
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ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-6
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COULACC= 1.0e-6 COULCUT= 12.0 COULR1= 50.0
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MAXSCF= 100
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BREAKTOL= 1.0E-6 MINSP2ITER= 22 SP2CONV= REL
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FULLQCONV= 1 QITER= 2
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QMIX= 0.05 SPINMIX= 0.1 MDMIX= 0.125
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ORDERNMOL= 0
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SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4
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MSPARSE= 3000
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LCNON= 0 LCNITER= 4 CHTOL= 0.01
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SKIN= 1.0
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RELAX= 1 RELAXTYPE= SD MAXITER= 30 RLXFTOL= 0.100
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MDON= 0
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PBCON= 1
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RESTART= 0
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CHARGE= 0
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XBO= 1
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XBODISON= 1
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XBODISORDER= 5
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NGPU= 1
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KON= 0
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COMPFORCE= 1
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DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2
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PPFITON= 0
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ALLFITON= 0
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PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6
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PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200
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PARREP= 0
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ER= 1.0
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NVTON=5
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RSFREQ= 1000

‎pyxtal/interface/LATTE_templates/TBparam/control.in.bak‎

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Control= 1
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BASISTYPE= NONORTHO
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SCLTYPE= EXP
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DEBUGON= 0
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FERMIM= 6
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CGORLIB= 1 CGTOL= 1.0e-6
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KBT= 0.2
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NORECS= 1
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ENTROPYKIND= 1
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PPOTON= 1 PLUSDON= 1
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SPINON= 0 SPINTOL= 1.0e-6
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ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-6
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COULACC= 1.0e-6 COULCUT= 12.0 COULR1= 50.0
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MAXSCF= 100
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BREAKTOL= 1.0E-6 MINSP2ITER= 22 SP2CONV= REL
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FULLQCONV= 1 QITER= 2
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QMIX= 0.05 SPINMIX= 0.1 MDMIX= 0.125
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ORDERNMOL= 0
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SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4
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MSPARSE= 3000
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LCNON= 0 LCNITER= 4 CHTOL= 0.01
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SKIN= 1.0
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RELAX=1
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MDON= 0
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PBCON= 1
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RESTART=1
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CHARGE= 0
28+
XBO= 1
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XBODISON= 1
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XBODISORDER= 5
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NGPU= 1
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KON= 0
33+
COMPFORCE= 1
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DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2
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PPFITON= 0
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ALLFITON= 0
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PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6
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PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200
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PARREP= 0
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ER= 1.0
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NVTON=5
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# --- Appended by LATTECalc ---
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MAXITER=300
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RLXFTOL=1.0E-03

‎pyxtal/interface/LATTE_templates/TBparam/electrons.dat‎

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Noelem= 4
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Element basis Numel Es Ep Ed Ef Mass HubbardU Wss Wpp Wdd Wff
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N sp 5.000000 -18.543798 -7.862407 0.000000 0.000000 14.006700 17.053958 0.000000 -0.6934 0.000000 0.000000
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H s 1.000000 -6.237968 0.000000 0.000000 0.000000 1.007900 13.684855 -2.23400 0.000000 0.000000 0.000000
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C sp 4.000000 -13.736556 -4.748938 0.000000 0.000000 12.010000 10.522540 0.000000 -0.618100 0.000000 0.000000
6+
O sp 6.000000 -23.833752 -9.645001 0.000000 0.000000 15.999400 14.443874 0.000000 -0.757650 0.000000 0.000000

‎pyxtal/interface/LATTE_templates/TBparam/ppots.nonortho‎

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Nopps= 10
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Ele1 Ele2 A0 A1 A2 A3 A4 A5 A6 C R1 Rcut
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N O 0.585174 -13.630616 -16.729136 -16.589565 0.000000 1.200000 0.000000 0.000000 2.000000 2.500000
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C N 0.148562 -13.512681 -14.280038 -9.118015 0.000000 1.500000 0.000000 0.000000 2.000000 2.500000
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N N 0.032636 -18.399587 -19.546888 -10.810899 0.000000 1.500000 0.000000 0.000000 2.000000 2.500000
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C O 1.670258 -9.549889 -10.137473 -12.295289 0.000000 1.200000 0.000000 0.000000 2.000000 2.500000
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C C 0.309908 -13.092197 -15.134245 -10.913844 0.000000 1.400000 0.000000 0.000000 2.000000 2.500000
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O O 2.572927 -7.103864 -6.904440 -12.090310 0.000000 1.200000 0.000000 0.000000 2.000000 2.500000
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N H 0.968008 -8.760215 -8.873476 -11.230357 0.000000 1.000000 0.000000 0.000000 1.600000 2.000000
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O H 0.508863 -11.440143 -16.239463 -23.819501 0.000000 1.000000 0.000000 0.000000 1.600000 2.000000
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C H 0.206824 -14.019158 -21.991607 -25.118148 0.000000 1.100000 0.000000 0.000000 1.600000 2.000000
12+
H H 0.204732 -16.086792 -24.718534 0.000000 0.000000 0.750000 0.000000 0.000000 1.200000 1.400000

‎pyxtal/interface/LATTE_templates/TBparam/ppotsplusD.nonortho‎

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noppd= 4
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s6= 1.0384807055937466
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ganna= 23.000000000000000
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rcut= 12.0
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ppele r0 c6
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C 1.981760173 17.100000000
7+
H 1.282315406 1.660000000
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N 1.806898982 11.500000000
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O 1.771926743 7.200000000
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‎pyxtal/interface/LATTE_templates/alpha_match.cif‎

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#############################################################
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# ______ _ _ _ #
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# (_____ \ \ \ / / | | #
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# _____) ) _ \ \/ / |_ ____| | #
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# | ____/ | | | ) (| _)/ _ | | #
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# | | | |_| |/ /\ \ |_( (_| | |___ #
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# |_| \__ /_/ \_\___)__|_|_____) #
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# (____/ #
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#---------------------(version 1.1.0)--------------------#
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# A Python package for random crystal generation #
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# url: https://github.com/qzhu2017/pyxtal #
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# @Zhu's group at University of Nevada Las Vegas #
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#############################################################
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data_1-d0.770-spg77-e24.076
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_symmetry_space_group_name_H-M 'P42'
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_symmetry_Int_Tables_number 77
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_symmetry_cell_setting tetragonal
19+
_cell_length_a 22.272039
20+
_cell_length_b 22.272039
21+
_cell_length_c 7.349282
22+
_cell_angle_alpha 90.000000
23+
_cell_angle_beta 90.000000
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_cell_angle_gamma 90.000000
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_cell_volume 3645.565192
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27+
loop_
28+
_symmetry_equiv_pos_site_id
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_symmetry_equiv_pos_as_xyz
30+
1 'x, y, z'
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2 '-x, -y, z'
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3 '-y, x, z+1/2'
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4 'y, -x, z+1/2'
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loop_
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_atom_site_label
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_atom_site_type_symbol
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_atom_site_symmetry_multiplicity
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_atom_site_fract_x
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_atom_site_fract_y
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_atom_site_fract_z
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_atom_site_occupancy
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O O 4 0.961000 0.637000 0.187000 1
44+
C C 4 0.909000 0.654000 0.187000 1
45+
N N 4 0.874000 0.666000 0.039000 1
46+
C C 4 0.817000 0.686000 0.093000 1
47+
C C 4 0.768000 0.706000 -0.009000 1
48+
C C 4 0.718000 0.727000 0.090000 1
49+
C C 4 0.718000 0.727000 0.284000 1
50+
C C 4 0.768000 0.706000 0.383000 1
51+
C C 4 0.817000 0.687000 0.282000 1
52+
N N 4 0.874000 0.666000 0.336000 1
53+
C C 4 0.660000 0.751000 0.369000 1
54+
C C 4 0.610000 0.712000 0.284000 1
55+
C C 4 0.569000 0.677000 0.383000 1
56+
C C 4 0.529000 0.643000 0.281000 1
57+
N N 4 0.487000 0.599000 0.335000 1
58+
C C 4 0.463000 0.570000 0.187000 1
59+
O O 4 0.431000 0.526000 0.187000 1
60+
N N 4 0.487000 0.599000 0.039000 1
61+
C C 4 0.529000 0.643000 0.093000 1
62+
C C 4 0.569000 0.677000 -0.009000 1
63+
C C 4 0.610000 0.712000 0.090000 1
64+
C C 4 0.660000 0.751000 0.006000 1
65+
C C 4 0.652000 0.813000 0.091000 1
66+
C C 4 0.647000 0.867000 -0.009000 1
67+
C C 4 0.642000 0.920000 0.093000 1
68+
N N 4 0.640000 0.981000 0.039000 1
69+
C C 4 0.640000 1.018000 0.187000 1
70+
O O 4 0.641000 1.073000 0.187000 1
71+
N N 4 0.640000 0.981000 0.336000 1
72+
C C 4 0.642000 0.920000 0.282000 1
73+
C C 4 0.647000 0.867000 0.383000 1
74+
C C 4 0.652000 0.813000 0.284000 1
75+
H H 4 0.887000 0.659000 -0.092000 1
76+
H H 4 0.769000 0.706000 -0.156000 1
77+
H H 4 0.769000 0.706000 0.531000 1
78+
H H 4 0.887000 0.659000 0.466000 1
79+
H H 4 0.660000 0.751000 0.518000 1
80+
H H 4 0.569000 0.676000 0.530000 1
81+
H H 4 0.481000 0.585000 0.466000 1
82+
H H 4 0.481000 0.585000 -0.092000 1
83+
H H 4 0.569000 0.676000 -0.156000 1
84+
H H 4 0.660000 0.751000 -0.143000 1
85+
H H 4 0.648000 0.868000 -0.156000 1
86+
H H 4 0.639000 0.995000 -0.092000 1
87+
H H 4 0.639000 0.995000 0.466000 1
88+
H H 4 0.648000 0.868000 0.531000 1
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#END

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