<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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