Hi everybody,
I am a new user of ELK. I want to do some calculations for zigzag phosphorene nano-ribbon . I have already optimized its structure with PWSCF package and now I want to check my results with ELK code. At the first step (Tasks 0) the following error appeared.
" forrtl: severe (41): insufficient virtual memory"
Next, I changed the machine (16 core+20Gig RAM) and used another one (56 core+120Gig RAM), but finally, the favorable result was not seen. That is, after several hours INFO.OUT stayed in the following static line and there is no printed progress:
+------------------------------+
| Self-consistent loop started |
+------------------------------+
+--------------------+
| Loop number : 1 |
+--------------------+
Will the progress be printed in the OUTPUT after the first loop finishes or is there a problem with my calculations?
I appreciate your help.
tasks
0
!ngridq
! 20 1 1
ngridk
10 1 1
!highq
! .true.
demaxbnd
4.0
gmaxvr
14
tshift
.true.
rgkmax
7
nempty
1
nrmtscf
2
!nxlo
!1
stype
1
swidth
0.005
xctype
20
beta0
0.05
mixtype
3
autolinengy
.true.
plot1d
3 100
0.0 0.0 0.0
0.5 0.0 0.0
0.0 0.0 0.0
avec
6.230221293 0.0 0.0
0.0 56.691806333 0.0
0.0 0.0 43.463718189
Hi everybody,
I am a new user of ELK. I want to do some calculations for zigzag phosphorene nano-ribbon . I have already optimized its structure with PWSCF package and now I want to check my results with ELK code. At the first step (Tasks 0) the following error appeared.
" forrtl: severe (41): insufficient virtual memory"
Next, I changed the machine (16 core+20Gig RAM) and used another one (56 core+120Gig RAM), but finally, the favorable result was not seen. That is, after several hours INFO.OUT stayed in the following static line and there is no printed progress:
+------------------------------+
| Self-consistent loop started |
+------------------------------+
+--------------------+
| Loop number : 1 |
+--------------------+
Will the progress be printed in the OUTPUT after the first loop finishes or is there a problem with my calculations?
I appreciate your help.
tasks
0
!ngridq
! 20 1 1
ngridk
10 1 1
!highq
! .true.
demaxbnd
4.0
gmaxvr
14
tshift
.true.
rgkmax
7
nempty
1
nrmtscf
2
!nxlo
!1
stype
1
swidth
0.005
xctype
20
beta0
0.05
mixtype
3
autolinengy
.true.
plot1d
3 100
0.0 0.0 0.0
0.5 0.0 0.0
0.0 0.0 0.0
avec
6.230221293 0.0 0.0
0.0 56.691806333 0.0
0.0 0.0 43.463718189
sppath
'/home/alidoosti/software/elk-4.3.6/species/'
atoms
2 : nspecies
'P.in' : spfname
8 : natoms; atposl, bfcmt below
0.500000000 0.157231000 0.254967000 0.00000000 0.00000000 0.00000000
0.000000000 0.206294000 0.266212000 0.00000000 0.00000000 0.00000000
0.000000000 0.236104000 0.177081000 0.00000000 0.00000000 0.00000000
0.500000000 0.285761000 0.175617000 0.00000000 0.00000000 0.00000000
0.500000000 0.313963000 0.265921000 0.00000000 0.00000000 0.00000000
0.000000000 0.363617000 0.264491000 0.00000000 0.00000000 0.00000000
0.000000000 0.393499000 0.175401000 0.00000000 0.00000000 0.00000000
0.500000000 0.442550000 0.186739000 0.00000000 0.00000000 0.00000000
'H.in' : spfname
2 : natoms; atposl, bfcmt below
0.500000000 0.153842000 0.192524000 0.00000000 0.00000000 0.00000000
0.500000000 0.445860000 0.249190000 0.00000000 0.00000000 0.00000000
Last edit: Mohammad Alidoosti 2018-05-06
Dear Mohammad,
could you post INFO.OUT and the LOGS of standard out. Moreover, what is the favorable result ?
best regards
Michael