<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif">Hi,<br><br></div><div class="gmail_default" style="font-family:verdana,sans-serif">I'm trying to make a 'vc-relax' for an amorphous carbon structure (216 atoms 5% of H) obtained running a Quench from 6000K to 300K on LAMMPS. I'm using gipaw pseudopotentials because I'll make some NMR calculations. To have good results for NMR I need to have very good relaxed structures, but to be honest, this is the first time that I'm running amorphous relaxation on QE. I ran the vc-relax and scf normally, but when a try to run gipaw I have an error message like this <br><pre> "Error in routine cdiaghg (989):
S matrix not positive definite"<br><br></pre><pre>I think this problem is because my structure isn't well relaxed... I had this problem before with graphene... The think this problem can be the numbers of atoms...</pre><pre><br></pre> Could anyone give me some tricks to do good relaxation? <br><br></div><div class="gmail_default" style="font-family:verdana,sans-serif">this is the input:<br><br>&CONTROL<br> calculation='vc-relax'<br> nstep=150<br> tstress= .true.<br> tprnfor= .true.<br> prefix='50K'<br> etot_conv_thr = 1.0D-4<br> forc_conv_thr = 1.0D-3<br> pseudo_dir ='/home/ambrozio/qe-gipaw-5.1/pseudo'<br> outdir='./data/'<br><br>/<br>&SYSTEM<br> ibrav = 0<br> celldm(1)= 24.465150 <br> nat = 216<br> ntyp = 2<br> ecutwfc = 100<br> ecutrho = 1200<br><span style="color:rgb(255,0,0)"> occupations ='smearing' (I don't know if the system is metalic)</span><br> spline_ps=.true.<br> degauss=0.01<br><span style="color:rgb(255,0,0)"> london=.true.<br> london_s6 = 0.75 (use or not? The structure has some parts like graphite..)</span><br>/<br>&ELECTRONS<br> electron_maxstep=5000<br> conv_thr = 1.0D-6<span style="background-color:rgb(0,0,0)"><span style=""></span></span><br> diagonalization='david'<br> diago_thr_init = 1e-4<br> mixing_mode = 'plain'<br> mixing_beta = 0.7<br>/<br>&ions<br>upscale =100 #this is default<br>/<br>&cell<br>Press = 0.0 #this is default<br>/<br>ATOMIC_SPECIES<br>C 12.000 C.pbe-tm-gipaw.UPF<br>H 1.000 H.pbe-tm-gipaw.UPF<br><br>ATOMIC_POSITIONS {angstrom}<br><br> C 0.7882546 0.6065626 0.7211832 <br> C 0.2881642 -0.0123605 0.2760093 <br> C 0.0228301 0.1905951 0.7547355 <br> C 0.2101520 0.4086151 0.1766798 <br> C 0.4457151 0.5643135 0.6661727 <br> C 0.7067007 0.7879631 0.4144110 <br> C 0.6855365 0.2258298 0.8198372 <br> C 0.1355208 0.0621604 0.8276883 <br> C 0.4363931 0.5141174 0.2279694 <br> C 0.5936407 0.7793334 0.4207085 <br> C 0.5859244 0.8848937 0.5767109 <br> C 0.5283677 0.3653187 0.3869548 <br> C 0.8312999 0.6246249 0.4091983 <br> C 0.9102840 0.1264440 0.3886683 <br> C 0.5469423 0.8867824 0.7639739 <br> C 0.2558971 0.4344034 0.4441222 <br> C 0.6662662 0.8590280 0.0741248 <br> C 0.6664248 0.5830016 0.8693308 <br> C 0.5466290 0.5737425 0.6999028 <br> H 0.4707029 0.2232765 0.6511726 <br> H 0.0072009 0.3950743 0.6588494 <br> C 0.8611044 0.4493360 0.3356426 <br> C 0.6113547 0.5271664 0.4131907 <br> C 0.1964175 0.7970353 0.8351151 <br> C 0.2675415 0.5302418 0.4948854 <br> C 0.7605494 0.7040310 0.6668560 <br> C 0.1249042 0.8634550 0.6759987 <br> C 0.7977951 0.2084323 0.2152986 <br> C 0.7664191 0.1562074 0.8031255 <br> C 0.6870201 0.1912958 0.3798247 <br> C 0.7330213 0.2870536 0.3933979 <br> H 0.7352675 0.6415087 0.0335573 <br> C 0.4422958 0.6995388 0.3650615 <br> C 0.5615385 0.5503336 0.5185775 <br> C 0.1080644 0.0077391 0.0778919 <br> C 0.0137435 0.4257022 0.9510966 <br> C 0.4321943 0.8571357 0.4714686 <br> C 0.4236154 0.0912046 0.8144852 <br> C 0.1254605 0.6280411 0.8449147 <br> C 0.0726748 0.4434211 0.4621965 <br> C 0.8205852 0.1096019 0.4662541 <br> C 0.3039631 0.1120866 0.6416651 <br> C 0.4248404 0.2169526 0.3711035 <br> C 0.4480209 0.1353904 0.2180935 <br> C 0.7788020 0.2023157 0.6274172 <br> C 0.6988667 0.3412404 0.0080584 <br> C 0.0707365 0.2193770 0.4688107 <br> C 0.5201701 0.2634695 0.3564601 <br> C 0.1846393 0.4134481 0.0784198 <br> C 0.4773098 0.6538072 0.9542338 <br> C 0.1421370 0.6011298 0.7244798 <br> C 0.4816710 0.8609266 0.9401489 <br> C 0.1243995 0.4561090 0.9586360 <br> C 0.6979409 0.3656521 0.5866604 <br> C 0.5678397 0.5603686 0.8130475 <br> C 0.7817233 0.4107388 0.0294312 <br> C 0.7626229 0.5919446 0.8315008 <br> H 0.1012895 0.7976846 0.2087955 <br> C 0.5516746 0.7019484 0.3614000 <br> C 0.1340584 0.0528037 0.7209917 <br> C 0.3689985 0.5777822 0.4903572 <br> C 0.4901815 0.3781462 0.8693084 <br> C 0.8851079 0.4363028 0.0200746 <br> C 0.1846087 0.5720996 0.5447761 <br> C 0.8238119 0.1755254 0.1111199 <br> C 0.0380825 0.0904789 0.0564483 <br> C 0.1225714 0.7981857 0.5002325 <br> C 0.4431491 0.4194498 0.9662942 <br> C 0.3424259 0.2698411 0.4176993 <br> C 0.6320468 0.4064309 0.0657004 <br> C 0.4744210 0.6037999 0.8630263 <br> C -0.0645495 0.0378500 0.5134204 <br> C -0.0251843 0.4104928 0.4205102 <br> C 0.3722911 0.7383781 0.0915926 <br> C 0.2422193 0.7343280 0.6339831 <br> C 0.1143970 0.1530761 0.6753776 <br> C 0.5932143 0.8382484 0.9562124 <br> C 0.0641976 0.6583118 0.0934076 <br> C 0.4117867 0.8358148 0.0525381 <br> C 0.4514283 0.5697306 0.5537673 <br> C 0.0411872 0.6205243 0.6718877 <br> C 0.0000914 0.6215519 0.2622158 <br> C 0.5317304 0.5156047 0.1737630 <br> C 0.5576306 0.1218793 0.2495774 <br> C 0.0759395 -0.0070872 0.3550120 <br> C 0.6349202 0.5730947 0.2269157 <br> C 0.7835882 0.3925515 0.5318163 <br> C 0.9049173 0.5546661 0.0245965 <br> C 0.7980700 0.7112016 0.5682304 <br> C 0.1641652 0.3509395 0.6456624 <br> C 0.2434832 0.5137931 0.2107852 <br> C 0.6600724 0.5941172 0.9816287 <br> C 0.7018533 0.3650399 0.3088071 <br> C 0.0838401 0.5405435 0.5108023 <br> C 0.7764151 0.4428771 0.2710543 <br> C 0.6068100 0.2101666 0.3015694 <br> H -0.0506552 0.7811249 0.3042182 <br> C 0.7134427 0.4874436 0.0839294 <br> C 0.4366368 0.4212076 0.3943046 <br> C 0.1739573 0.7111789 0.9019941 <br> C 0.4699783 0.9053046 0.8432698 <br> C 0.9036835 0.0832656 0.9077267 <br> C 0.7726827 0.1707331 0.0152917 <br> C 0.3851938 0.1375097 0.3050462 <br> C 0.1492703 0.5156237 0.8682568 <br> C 0.7540634 0.8056340 0.5196295 <br> C 0.0041723 0.3488196 0.8779497 <br> C 0.4375410 0.2870831 0.6949490 <br> C 0.5390704 0.8501125 0.4828984 <br> C 0.9156090 0.1116298 0.1146791 <br> H 0.8249506 0.7724338 0.8341527 <br> C 0.3134065 0.4291290 0.7048480 <br> C 0.0762430 0.1514537 0.5684462 <br> C 0.3980968 0.6475938 0.0446690 <br> C 0.8147691 0.7402851 0.0354438 <br> C 0.9421864 0.0960119 0.2168788 <br> C 0.5839119 0.6345546 0.0503136 <br> C 0.0137844 0.6507228 0.8410578 <br> C 0.6802291 0.8407512 0.5985764 <br> H 0.6552802 0.2888353 0.1555128 <br> C 0.2504631 0.2831754 0.6300173 <br> C 0.3930018 0.6012036 0.3826009 <br> C 0.6959098 0.8944698 0.3552692 <br> C 0.1382247 0.7270917 0.0296495 <br> C 0.8331251 0.2093819 0.5296311 <br> C -0.0266525 0.5918541 0.3652134 <br> C 0.6348080 0.6174475 0.3396926 <br> C 0.1913162 0.6012450 0.2335006 <br> C 0.3881938 0.0860474 0.7014981 <br> C 0.7996022 0.7133449 0.2599920 <br> C 0.8176381 0.3102349 0.4606942 <br> C 0.3723826 0.5180863 0.7387808 <br> C 0.4387738 0.1140663 0.1137675 <br> C 0.5318530 0.4333308 0.0836886 <br> C 0.6039791 0.0977102 0.1502132 <br> C 0.1074246 0.8464461 0.9878132 <br> C 0.0442993 0.1192479 0.8424408 <br> C 0.0784481 0.8577879 0.5760579 <br> C 0.1566402 0.4965989 0.7673763 <br> C 0.7717450 0.5091943 0.6620732 <br> C 0.2990407 0.7542217 0.1752115 <br> C 0.3598945 0.4905058 0.9445020 <br> C 0.6570272 0.2899750 0.7404002 <br> C 0.6680658 0.8084990 0.8791393 <br> C 0.6866329 0.2717096 0.2314402 <br> C 0.1585305 0.2744493 0.4298868 <br> C 0.0734377 0.8742127 0.1903041 <br> C 0.5417163 0.1349444 0.0672818 <br> C 0.4278478 0.5153555 0.3373616 <br> C 0.7718081 0.7782094 0.8991499 <br> C 0.8323849 0.4791026 0.5810236 <br> C 0.4577465 0.0411276 0.6282220 <br> C 0.0607799 0.3387863 0.6261699 <br> C -0.0024383 0.5863706 0.5727849 <br> C 0.2970536 0.8626989 0.1917701 <br> C 0.2088608 0.7833409 0.3348125 <br> H 0.3572173 0.0749275 0.8660937 <br> C 0.0713730 0.0405329 0.2562863 <br> C 0.6956670 0.7915151 0.6918282 <br> C 0.1072486 0.8105197 0.3918937 <br> C 0.2479373 0.2188146 0.4315399 <br> C 0.6062909 0.5347139 0.6148817 <br> C 0.0184417 0.2549948 0.5638276 <br> C 0.3038566 0.0761873 0.3367842 <br> C 0.3451266 0.3762998 0.4226916 <br> C 0.6728021 0.4503975 0.6575528 <br> C 0.0302557 0.2916346 0.8053658 <br> C 0.6162650 0.4260009 0.3699910 <br> C 0.8295286 0.6205234 0.1920241 <br> C 0.8074738 0.1315538 0.9015089 <br> C 0.2382046 0.7026588 0.2476332 <br> C 0.7446111 0.6849712 0.3585024 <br> C 0.8717991 0.6510481 0.0864770 <br> C 0.3166116 0.0751988 0.5329103 <br> C 0.6360759 0.8237912 0.7775608 <br> H 0.2417428 0.3406335 0.2163995 <br> C 0.1609508 0.3839813 0.4389177 <br> C 0.3869047 0.7776696 0.4138502 <br> C 0.2067845 0.6356980 0.6376352 <br> C 0.9388744 0.0117565 0.4070905 <br> C -0.0241899 0.6554334 0.7418886 <br> C 0.4756463 0.1952079 0.8559425 <br> C 0.0846771 0.6181581 0.2033143 <br> C 0.6628681 0.2420290 0.9331942 <br> C 0.6879514 0.8739749 0.2492518 <br> C 0.3492499 0.5214079 0.1726193 <br> C 0.8608550 0.5924798 0.8864503 <br> C 0.2681385 0.1068859 0.4418196 <br> C 0.5220454 0.9102976 0.6610222 <br> C 0.5647047 0.4393735 0.8186854 <br> C 0.8256976 0.1529240 0.7112944 <br> C 0.4140015 0.0236115 0.5323472 <br> C 0.2077059 0.4250932 0.7085360 <br> C 0.8548290 0.6368232 0.5093393 <br> C 0.0434195 0.0462168 0.5401138 <br> C 0.7530644 0.7992852 0.1012346 <br> C 0.3562089 0.5476559 0.0606882 <br> C 0.6364431 0.9169238 0.1613395 <br> C 0.1473451 0.8794749 0.8913063 <br> C 0.1991903 0.7971216 0.7203825 <br> C 0.7483087 0.7950211 0.2078045 <br> C 0.2780106 0.7625802 0.4299914 <br> C 0.2258245 0.7654766 0.5217513 <br> C 0.4627690 0.2887726 0.8059750 <br> C 0.6948250 0.2688580 0.6407361 <br> C 0.5695497 0.6308869 0.1567187 <br> H 0.5563181 0.0535121 0.3011196 <br> C 0.6278136 0.3956849 0.7478082 <br> C 0.8790859 0.1586894 0.2806473 <br> C 0.7279496 0.0937319 0.4025826 <br> C 0.3933563 0.0161949 0.0995037 <br> C 0.7415341 0.5272286 0.1943218 <br> C 0.3494643 0.3359090 0.6588465 <br> C 0.3811770 0.5461123 0.8407482 <br> C 0.2257054 0.1875406 0.6617942 <br> C 0.5477204 0.1963896 0.9447466 <br><br>CELL_PARAMETERS {alat}<br> 0.925200 -0.036749 -0.017857 <br> -0.036597 0.895520 0.010785 <br> -0.017919 0.010902 0.966447 <br><br><br>K_POINTS automatic<br>2 2 2 0 0 0<br clear="all"></div><br>-- <br><div class="gmail_signature"><div dir="ltr"><span><font color="#888888"><div>
<div style="color:rgb(80,0,80);font-family:arial,sans-serif;font-size:12.8px;background-color:rgb(255,255,255)">
<span style="color:rgb(102,102,102)">Alan J. R. Ambrozio<br>Visitant PhD student <br></span></div><div style="color:rgb(80,0,80);font-family:arial,sans-serif;font-size:12.8px;background-color:rgb(255,255,255)"><span style="color:rgb(102,102,102)"></span><span><font color="#888888">Room E19-722<br>
<div>Massachusetts Institute of Technology<br>857 316-8562<br></div></font></span></div><span style="font-family:arial,sans-serif;font-size:12.8px;color:rgb(102,102,102);background-color:rgb(255,255,255)"></span></div></font></span></div></div>
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