Hi everyone
can any one help me for this, please:
I want to run a scf for an organic crystal named "phenanthrene" with 48 atoms in the unitcell (28 carbons and 20 hydrogens) with "exciting-lithium".
I calculated LiF scf and bse-optics without any error, with exciting-lithium, already.
Now, when I run a simple scf for my structure this error appears, and the calculation stop before starting scf loops:
insufficient virtual memory
I run this on a 40G Memory, 2.8 GHz, 24 cores.
my input.xml is:
<input>
<title>phenanthrene_C14H10</title>
<structure speciespath="/opt/exciting/species">
<crystal>
<basevect>15.987083084 0.0 0.0</basevect>
<basevect>0.0 12.113144512 0.0</basevect>
<basevect>-2.494438495 0.0 17.725631126</basevect>
</crystal>
<species speciesfile="C.xml" rmt="1.08">
<atom coord="0.19209369 0.00675710 0.12122335"/>
<atom coord="0.80790171 0.49325363 0.87877649"/>
<atom coord="0.27833339 0.00227399 0.26013079"/>
<atom coord="0.72166092 0.50229233 0.73986917"/>
<atom coord="0.44183550 0.97174977 0.28368321"/>
<atom coord="0.55816951 0.47174558 0.71631602"/>
<atom coord="0.27654949 0.96384179 0.00226256"/>
<atom coord="0.72344960 0.46384222 0.99773619"/>
<atom coord="0.44373661 0.93380216 0.02936407"/>
<atom coord="0.55626322 0.43380345 0.97063438"/>
<atom coord="0.52486476 0.93415156 0.16699467"/>
<atom coord="0.47513615 0.43415636 0.83300318"/>
<atom coord="0.02169750 0.00752422 0.09959974"/>
<atom coord="0.02169420 0.50751750 0.90040008"/>
<atom coord="0.93806474 0.00608501 0.96591963"/>
<atom coord="0.06193655 0.50608316 0.03408122"/>
<atom coord="0.01766518 0.01431114 0.84292130"/>
<atom coord="0.01766466 0.48568617 0.15707901"/>
<atom coord="0.18690649 0.95799717 0.86001014"/>
<atom coord="0.81309265 0.45799540 0.13998919"/>
<atom coord="0.92934495 0.02350683 0.70464020"/>
<atom coord="0.07065505 0.47649219 0.29536023"/>
<atom coord="0.25895263 0.91130001 0.73753949"/>
<atom coord="0.74105070 0.41128396 0.26245999"/>
<atom coord="0.16837627 0.88881647 0.60493478"/>
<atom coord="0.83162553 0.38880859 0.39506550"/>
<atom coord="0.00259317 0.92499705 0.58721850"/>
<atom coord="0.00259380 0.42499898 0.41278243"/>
</species>
<species speciesfile="H.xml" rmt="0.60">
<atom coord="0.50638747 0.97734683 0.39189338"/>
<atom coord="0.49361740 0.47735237 0.60810580"/>
<atom coord="0.65335583 0.90768551 0.18439764"/>
<atom coord="0.34664490 0.40769408 0.81559968"/>
<atom coord="0.51136400 0.90909404 0.94100674"/>
<atom coord="0.48863616 0.40909371 0.05899133"/>
<atom coord="0.21217003 0.03492310 0.34846425"/>
<atom coord="0.78782990 0.53492216 0.65154023"/>
<atom coord="0.96038990 0.01908226 0.19328253"/>
<atom coord="0.03961185 0.51908602 0.80671869"/>
<atom coord="0.80834658 0.01690426 0.95023070"/>
<atom coord="0.19165366 0.51690819 0.04977108"/>
<atom coord="0.38713698 0.88518757 0.74732912"/>
<atom coord="0.61285330 0.38519799 0.25267092"/>
<atom coord="0.22609286 0.83991113 0.51419695"/>
<atom coord="0.77390839 0.33990520 0.48580337"/>
<atom coord="0.93280125 0.90919273 0.48185048"/>
<atom coord="0.06719778 0.40919845 0.51815125"/>
<atom coord="0.80065634 0.00210526 0.69370718"/>
<atom coord="0.19934210 0.50210949 0.30629316"/>
</species>
</structure>
<groundstate
ngridk="3 4 3" rgkmax="4"
gmaxvr="14">
</groundstate>
</input>
it is the end of INFO.OUT
+------+
| Self-consistent loop started |
+------+
+-----+
| Iteration number : 1 |
+-----+
Using advanced method for search of linearization energies
