[Pw_forum] Relaxation of hydrogenated amorphous carbon
Alan J. R. Ambrozio
ambrozio at mit.edu
Wed Nov 25 02:49:37 CET 2015
Hi,
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
"Error in routine cdiaghg (989):
S matrix not positive definite"
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...
Could anyone give me some tricks to do good relaxation?
this is the input:
&CONTROL
calculation='vc-relax'
nstep=150
tstress= .true.
tprnfor= .true.
prefix='50K'
etot_conv_thr = 1.0D-4
forc_conv_thr = 1.0D-3
pseudo_dir ='/home/ambrozio/qe-gipaw-5.1/pseudo'
outdir='./data/'
/
&SYSTEM
ibrav = 0
celldm(1)= 24.465150
nat = 216
ntyp = 2
ecutwfc = 100
ecutrho = 1200
occupations ='smearing' (I don't know if the system is metalic)
spline_ps=.true.
degauss=0.01
london=.true.
london_s6 = 0.75 (use or not? The structure has some parts
like graphite..)
/
&ELECTRONS
electron_maxstep=5000
conv_thr = 1.0D-6
diagonalization='david'
diago_thr_init = 1e-4
mixing_mode = 'plain'
mixing_beta = 0.7
/
&ions
upscale =100 #this is default
/
&cell
Press = 0.0 #this is default
/
ATOMIC_SPECIES
C 12.000 C.pbe-tm-gipaw.UPF
H 1.000 H.pbe-tm-gipaw.UPF
ATOMIC_POSITIONS {angstrom}
C 0.7882546 0.6065626 0.7211832
C 0.2881642 -0.0123605 0.2760093
C 0.0228301 0.1905951 0.7547355
C 0.2101520 0.4086151 0.1766798
C 0.4457151 0.5643135 0.6661727
C 0.7067007 0.7879631 0.4144110
C 0.6855365 0.2258298 0.8198372
C 0.1355208 0.0621604 0.8276883
C 0.4363931 0.5141174 0.2279694
C 0.5936407 0.7793334 0.4207085
C 0.5859244 0.8848937 0.5767109
C 0.5283677 0.3653187 0.3869548
C 0.8312999 0.6246249 0.4091983
C 0.9102840 0.1264440 0.3886683
C 0.5469423 0.8867824 0.7639739
C 0.2558971 0.4344034 0.4441222
C 0.6662662 0.8590280 0.0741248
C 0.6664248 0.5830016 0.8693308
C 0.5466290 0.5737425 0.6999028
H 0.4707029 0.2232765 0.6511726
H 0.0072009 0.3950743 0.6588494
C 0.8611044 0.4493360 0.3356426
C 0.6113547 0.5271664 0.4131907
C 0.1964175 0.7970353 0.8351151
C 0.2675415 0.5302418 0.4948854
C 0.7605494 0.7040310 0.6668560
C 0.1249042 0.8634550 0.6759987
C 0.7977951 0.2084323 0.2152986
C 0.7664191 0.1562074 0.8031255
C 0.6870201 0.1912958 0.3798247
C 0.7330213 0.2870536 0.3933979
H 0.7352675 0.6415087 0.0335573
C 0.4422958 0.6995388 0.3650615
C 0.5615385 0.5503336 0.5185775
C 0.1080644 0.0077391 0.0778919
C 0.0137435 0.4257022 0.9510966
C 0.4321943 0.8571357 0.4714686
C 0.4236154 0.0912046 0.8144852
C 0.1254605 0.6280411 0.8449147
C 0.0726748 0.4434211 0.4621965
C 0.8205852 0.1096019 0.4662541
C 0.3039631 0.1120866 0.6416651
C 0.4248404 0.2169526 0.3711035
C 0.4480209 0.1353904 0.2180935
C 0.7788020 0.2023157 0.6274172
C 0.6988667 0.3412404 0.0080584
C 0.0707365 0.2193770 0.4688107
C 0.5201701 0.2634695 0.3564601
C 0.1846393 0.4134481 0.0784198
C 0.4773098 0.6538072 0.9542338
C 0.1421370 0.6011298 0.7244798
C 0.4816710 0.8609266 0.9401489
C 0.1243995 0.4561090 0.9586360
C 0.6979409 0.3656521 0.5866604
C 0.5678397 0.5603686 0.8130475
C 0.7817233 0.4107388 0.0294312
C 0.7626229 0.5919446 0.8315008
H 0.1012895 0.7976846 0.2087955
C 0.5516746 0.7019484 0.3614000
C 0.1340584 0.0528037 0.7209917
C 0.3689985 0.5777822 0.4903572
C 0.4901815 0.3781462 0.8693084
C 0.8851079 0.4363028 0.0200746
C 0.1846087 0.5720996 0.5447761
C 0.8238119 0.1755254 0.1111199
C 0.0380825 0.0904789 0.0564483
C 0.1225714 0.7981857 0.5002325
C 0.4431491 0.4194498 0.9662942
C 0.3424259 0.2698411 0.4176993
C 0.6320468 0.4064309 0.0657004
C 0.4744210 0.6037999 0.8630263
C -0.0645495 0.0378500 0.5134204
C -0.0251843 0.4104928 0.4205102
C 0.3722911 0.7383781 0.0915926
C 0.2422193 0.7343280 0.6339831
C 0.1143970 0.1530761 0.6753776
C 0.5932143 0.8382484 0.9562124
C 0.0641976 0.6583118 0.0934076
C 0.4117867 0.8358148 0.0525381
C 0.4514283 0.5697306 0.5537673
C 0.0411872 0.6205243 0.6718877
C 0.0000914 0.6215519 0.2622158
C 0.5317304 0.5156047 0.1737630
C 0.5576306 0.1218793 0.2495774
C 0.0759395 -0.0070872 0.3550120
C 0.6349202 0.5730947 0.2269157
C 0.7835882 0.3925515 0.5318163
C 0.9049173 0.5546661 0.0245965
C 0.7980700 0.7112016 0.5682304
C 0.1641652 0.3509395 0.6456624
C 0.2434832 0.5137931 0.2107852
C 0.6600724 0.5941172 0.9816287
C 0.7018533 0.3650399 0.3088071
C 0.0838401 0.5405435 0.5108023
C 0.7764151 0.4428771 0.2710543
C 0.6068100 0.2101666 0.3015694
H -0.0506552 0.7811249 0.3042182
C 0.7134427 0.4874436 0.0839294
C 0.4366368 0.4212076 0.3943046
C 0.1739573 0.7111789 0.9019941
C 0.4699783 0.9053046 0.8432698
C 0.9036835 0.0832656 0.9077267
C 0.7726827 0.1707331 0.0152917
C 0.3851938 0.1375097 0.3050462
C 0.1492703 0.5156237 0.8682568
C 0.7540634 0.8056340 0.5196295
C 0.0041723 0.3488196 0.8779497
C 0.4375410 0.2870831 0.6949490
C 0.5390704 0.8501125 0.4828984
C 0.9156090 0.1116298 0.1146791
H 0.8249506 0.7724338 0.8341527
C 0.3134065 0.4291290 0.7048480
C 0.0762430 0.1514537 0.5684462
C 0.3980968 0.6475938 0.0446690
C 0.8147691 0.7402851 0.0354438
C 0.9421864 0.0960119 0.2168788
C 0.5839119 0.6345546 0.0503136
C 0.0137844 0.6507228 0.8410578
C 0.6802291 0.8407512 0.5985764
H 0.6552802 0.2888353 0.1555128
C 0.2504631 0.2831754 0.6300173
C 0.3930018 0.6012036 0.3826009
C 0.6959098 0.8944698 0.3552692
C 0.1382247 0.7270917 0.0296495
C 0.8331251 0.2093819 0.5296311
C -0.0266525 0.5918541 0.3652134
C 0.6348080 0.6174475 0.3396926
C 0.1913162 0.6012450 0.2335006
C 0.3881938 0.0860474 0.7014981
C 0.7996022 0.7133449 0.2599920
C 0.8176381 0.3102349 0.4606942
C 0.3723826 0.5180863 0.7387808
C 0.4387738 0.1140663 0.1137675
C 0.5318530 0.4333308 0.0836886
C 0.6039791 0.0977102 0.1502132
C 0.1074246 0.8464461 0.9878132
C 0.0442993 0.1192479 0.8424408
C 0.0784481 0.8577879 0.5760579
C 0.1566402 0.4965989 0.7673763
C 0.7717450 0.5091943 0.6620732
C 0.2990407 0.7542217 0.1752115
C 0.3598945 0.4905058 0.9445020
C 0.6570272 0.2899750 0.7404002
C 0.6680658 0.8084990 0.8791393
C 0.6866329 0.2717096 0.2314402
C 0.1585305 0.2744493 0.4298868
C 0.0734377 0.8742127 0.1903041
C 0.5417163 0.1349444 0.0672818
C 0.4278478 0.5153555 0.3373616
C 0.7718081 0.7782094 0.8991499
C 0.8323849 0.4791026 0.5810236
C 0.4577465 0.0411276 0.6282220
C 0.0607799 0.3387863 0.6261699
C -0.0024383 0.5863706 0.5727849
C 0.2970536 0.8626989 0.1917701
C 0.2088608 0.7833409 0.3348125
H 0.3572173 0.0749275 0.8660937
C 0.0713730 0.0405329 0.2562863
C 0.6956670 0.7915151 0.6918282
C 0.1072486 0.8105197 0.3918937
C 0.2479373 0.2188146 0.4315399
C 0.6062909 0.5347139 0.6148817
C 0.0184417 0.2549948 0.5638276
C 0.3038566 0.0761873 0.3367842
C 0.3451266 0.3762998 0.4226916
C 0.6728021 0.4503975 0.6575528
C 0.0302557 0.2916346 0.8053658
C 0.6162650 0.4260009 0.3699910
C 0.8295286 0.6205234 0.1920241
C 0.8074738 0.1315538 0.9015089
C 0.2382046 0.7026588 0.2476332
C 0.7446111 0.6849712 0.3585024
C 0.8717991 0.6510481 0.0864770
C 0.3166116 0.0751988 0.5329103
C 0.6360759 0.8237912 0.7775608
H 0.2417428 0.3406335 0.2163995
C 0.1609508 0.3839813 0.4389177
C 0.3869047 0.7776696 0.4138502
C 0.2067845 0.6356980 0.6376352
C 0.9388744 0.0117565 0.4070905
C -0.0241899 0.6554334 0.7418886
C 0.4756463 0.1952079 0.8559425
C 0.0846771 0.6181581 0.2033143
C 0.6628681 0.2420290 0.9331942
C 0.6879514 0.8739749 0.2492518
C 0.3492499 0.5214079 0.1726193
C 0.8608550 0.5924798 0.8864503
C 0.2681385 0.1068859 0.4418196
C 0.5220454 0.9102976 0.6610222
C 0.5647047 0.4393735 0.8186854
C 0.8256976 0.1529240 0.7112944
C 0.4140015 0.0236115 0.5323472
C 0.2077059 0.4250932 0.7085360
C 0.8548290 0.6368232 0.5093393
C 0.0434195 0.0462168 0.5401138
C 0.7530644 0.7992852 0.1012346
C 0.3562089 0.5476559 0.0606882
C 0.6364431 0.9169238 0.1613395
C 0.1473451 0.8794749 0.8913063
C 0.1991903 0.7971216 0.7203825
C 0.7483087 0.7950211 0.2078045
C 0.2780106 0.7625802 0.4299914
C 0.2258245 0.7654766 0.5217513
C 0.4627690 0.2887726 0.8059750
C 0.6948250 0.2688580 0.6407361
C 0.5695497 0.6308869 0.1567187
H 0.5563181 0.0535121 0.3011196
C 0.6278136 0.3956849 0.7478082
C 0.8790859 0.1586894 0.2806473
C 0.7279496 0.0937319 0.4025826
C 0.3933563 0.0161949 0.0995037
C 0.7415341 0.5272286 0.1943218
C 0.3494643 0.3359090 0.6588465
C 0.3811770 0.5461123 0.8407482
C 0.2257054 0.1875406 0.6617942
C 0.5477204 0.1963896 0.9447466
CELL_PARAMETERS {alat}
0.925200 -0.036749 -0.017857
-0.036597 0.895520 0.010785
-0.017919 0.010902 0.966447
K_POINTS automatic
2 2 2 0 0 0
--
Alan J. R. Ambrozio
Visitant PhD student
Room E19-722
Massachusetts Institute of Technology
857 316-8562
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