I did scf and bands for silicon using both ibrav=0 and ibrav=2.
Here are my input files for ibrav 2
for scf
&control
calculation = 'scf',
prefix = 'Si_exc1',
pseudo_dir = '/home/fal/pseudo',
outdir = '/home/fal/Desktop/Project'
verbosity = 'high'
/
&system
ibrav = 2,
celldm(1) = 10.26,
nat = 2,
ntyp = 1,
ecutwfc = 85,
ecutrho = 1020,
occupations = 'smearing'
smearing = 'mv'
degauss = 0.04
/
&electrons
conv_thr = 1.0D-8,
mixing_beta = 0.6
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-rrkj.UPF
ATOMIC_POSITIONS (alat)
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS (automatic)
6 6 6 1 1 1
for Band
cat > Si.bands.in << EOF
&control
pseudo_dir = '/home/fal/pseudo',
outdir = '/home/fal/Desktop/Project'
calculation = 'bands',
prefix = 'Si_exc1',
verbosity = 'high'
/
&system
ibrav = 2,
celldm(1) = 10.26,
nat = 2,
ntyp = 1,
ecutwfc = 85
ecutrho = 1020,
nbnd=30
occupations = 'smearing'
smearing = 'mv'
degauss = 0.04
/
&ELECTRONS
conv_thr = 1.0D-8,
mixing_beta = 0.7,
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-rrkj.UPF
ATOMIC_POSITIONS alat
Si 0.0 0.0 0.0
Si 0.25 0.25 0.25
K_POINTS crystal
100
0.00000000 0.00000000 0.00000000 1 ! 1 G
0.03125000 0.00000000 0.03125000 1 ! 2
0.06250000 0.00000000 0.06250000 1 ! 3
0.09375000 0.00000000 0.09375000 1 ! 4
0.12500000 0.00000000 0.12500000 1 ! 5
0.15625000 0.00000000 0.15625000 1 ! 6
0.18750000 0.00000000 0.18750000 1 ! 7
0.21875000 0.00000000 0.21875000 1 ! 8
0.25000000 0.00000000 0.25000000 1 ! 9
0.28125000 0.00000000 0.28125000 1 ! 10
0.31250000 0.00000000 0.31250000 1 ! 11
0.34375000 0.00000000 0.34375000 1 ! 12
0.37500000 0.00000000 0.37500000 1 ! 13
0.40625000 0.00000000 0.40625000 1 ! 14
0.43750000 0.00000000 0.43750000 1 ! 15
0.46875000 0.00000000 0.46875000 1 ! 16
0.50000000 0.00000000 0.50000000 1 ! 17 X
0.50000000 0.03125000 0.53125000 1 ! 18
0.50000000 0.06250000 0.56250000 1 ! 19
0.50000000 0.09375000 0.59375000 1 ! 20
0.50000000 0.12500000 0.62500000 1 ! 21
0.50000000 0.15625000 0.65625000 1 ! 22
0.50000000 0.18750000 0.68750000 1 ! 23
0.50000000 0.21875000 0.71875000 1 ! 24
0.50000000 0.25000000 0.75000000 1 ! 25 W
0.47916667 0.27083333 0.75000000 1 ! 26
0.45833333 0.29166667 0.75000000 1 ! 27
0.43750000 0.31250000 0.75000000 1 ! 28
0.41666667 0.33333333 0.75000000 1 ! 29
0.39583333 0.35416667 0.75000000 1 ! 30
0.37500000 0.37500000 0.75000000 1 ! 31 K
0.35294118 0.35294118 0.70588235 1 ! 32
0.33088235 0.33088235 0.66176471 1 ! 33
0.30882353 0.30882353 0.61764706 1 ! 34
0.28676471 0.28676471 0.57352941 1 ! 35
0.26470588 0.26470588 0.52941176 1 ! 36
0.24264706 0.24264706 0.48529412 1 ! 37
0.22058824 0.22058824 0.44117647 1 ! 38
0.19852941 0.19852941 0.39705882 1 ! 39
0.17647059 0.17647059 0.35294118 1 ! 40
0.15441176 0.15441176 0.30882353 1 ! 41
0.13235294 0.13235294 0.26470588 1 ! 42
0.11029412 0.11029412 0.22058824 1 ! 43
0.08823529 0.08823529 0.17647059 1 ! 44
0.06617647 0.06617647 0.13235294 1 ! 45
0.04411765 0.04411765 0.08823529 1 ! 46
0.02205882 0.02205882 0.04411765 1 ! 47
0.00000000 0.00000000 0.00000000 1 ! 48 G
0.03571429 0.03571429 0.03571429 1 ! 49
0.07142857 0.07142857 0.07142857 1 ! 50
0.10714286 0.10714286 0.10714286 1 ! 51
0.14285714 0.14285714 0.14285714 1 ! 52
0.17857143 0.17857143 0.17857143 1 ! 53
0.21428571 0.21428571 0.21428571 1 ! 54
0.25000000 0.25000000 0.25000000 1 ! 55
0.28571429 0.28571429 0.28571429 1 ! 56
0.32142857 0.32142857 0.32142857 1 ! 57
0.35714286 0.35714286 0.35714286 1 ! 58
0.39285714 0.39285714 0.39285714 1 ! 59
0.42857143 0.42857143 0.42857143 1 ! 60
0.46428571 0.46428571 0.46428571 1 ! 61
0.50000000 0.50000000 0.50000000 1 ! 62 L
0.51250000 0.47500000 0.51250000 1 ! 63
0.52500000 0.45000000 0.52500000 1 ! 64
0.53750000 0.42500000 0.53750000 1 ! 65
0.55000000 0.40000000 0.55000000 1 ! 66
0.56250000 0.37500000 0.56250000 1 ! 67
0.57500000 0.35000000 0.57500000 1 ! 68
0.58750000 0.32500000 0.58750000 1 ! 69
0.60000000 0.30000000 0.60000000 1 ! 70
0.61250000 0.27500000 0.61250000 1 ! 71
0.62500000 0.25000000 0.62500000 1 ! 72 U
0.60416667 0.25000000 0.64583333 1 ! 73
0.58333333 0.25000000 0.66666667 1 ! 74
0.56250000 0.25000000 0.68750000 1 ! 75
0.54166667 0.25000000 0.70833333 1 ! 76
0.52083333 0.25000000 0.72916667 1 ! 77
0.50000000 0.25000000 0.75000000 1 ! 78 W
0.50000000 0.27083333 0.72916667 1 ! 79
0.50000000 0.29166667 0.70833333 1 ! 80
0.50000000 0.31250000 0.68750000 1 ! 81
0.50000000 0.33333333 0.66666667 1 ! 82
0.50000000 0.35416667 0.64583333 1 ! 83
0.50000000 0.37500000 0.62500000 1 ! 84
0.50000000 0.39583333 0.60416667 1 ! 85
0.50000000 0.41666667 0.58333333 1 ! 86
0.50000000 0.43750000 0.56250000 1 ! 87
0.50000000 0.45833333 0.54166667 1 ! 88
0.50000000 0.47916667 0.52083333 1 ! 89
0.50000000 0.50000000 0.50000000 1 ! 90 L
0.48750000 0.48750000 0.52500000 1 ! 91
0.47500000 0.47500000 0.55000000 1 ! 92
0.46250000 0.46250000 0.57500000 1 ! 93
0.45000000 0.45000000 0.60000000 1 ! 94
0.43750000 0.43750000 0.62500000 1 ! 95
0.42500000 0.42500000 0.65000000 1 ! 96
0.41250000 0.41250000 0.67500000 1 ! 97
0.40000000 0.40000000 0.70000000 1 ! 98
0.38750000 0.38750000 0.72500000 1 ! 99
0.37500000 0.37500000 0.75000000 1 ! 100 K
EOF
pw.x <Si.bands.in> Si.bands.out
cat > Si_band.in << EOF
&BANDS
outdir = '/home/fal/Desktop/Project'
prefix = 'Si_exc1',
filband = 'Si_band.dat'
/
EOF
bands.x <Si_band.in> Si_band.out
cat > Si_plotband.in << EOF
Si_band.dat
1.0 11.0
Si_band.xmgr
Si_band.ps
6.1339
1.0 6.1339
EOF
plotband.x <Si_plotband.in> Si_plotband.out
Here are my input files for ibrav 0
for scf
&control
pseudo_dir = '/home/fal/pseudo',
outdir = '/home/fal/Desktop/Project'
calculation = 'scf',
restart_mode='from_scratch',
prefix = 'Si',
verbosity = 'high'
/
&system
ibrav = 0,
celldm(1) = 1.0,
nat = 8,
ntyp = 1,
ecutwfc = 85,
ecutrho = 1020,
occupations = 'smearing'
smearing = 'mv'
degauss = 0.04
/
&electrons
conv_thr = 1.0D-8,
mixing_beta = 0.6
/
&ions
/
&cell
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-rrkj.UPF
ATOMIC_POSITIONS crystal
Si 0.000000000 0.000000000 0.000000000
Si 0.000000000 0.500000000 0.500000000
Si 0.500000000 0.000000000 0.500000000
Si 0.500000000 0.500000000 0.000000000
Si 0.250000000 0.250000000 0.250000000
Si 0.750000000 0.750000000 0.250000000
Si 0.750000000 0.250000000 0.750000000
Si 0.250000000 0.750000000 0.750000000
K_POINTS (automatic)
6 6 6 1 1 1
CELL_PARAMETERS {cubic}
10.2600 0.00000 0.00000
0.00000 10.2600 0.00000
0.00000 0.00000 10.2600
for band
cat > Si.bands.in << EOF
&control
pseudo_dir = '/home/fal/pseudo',
outdir = '/home/fal/Desktop/Project'
calculation = 'bands',
prefix = 'Si',
verbosity = 'high'
/
&system
ibrav = 0,
celldm(1) = 1.0,
nat = 8,
ntyp = 1,
ecutwfc = 85,
ecutrho = 1020,
occupations = 'smearing'
smearing = 'mv'
degauss = 0.04
/
&electrons
conv_thr = 1.0D-8,
mixing_beta = 0.6
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-rrkj.UPF
CELL_PARAMETERS crystal
10.2600 0.00000 0.00000
0.00000 10.2600 0.00000
0.00000 0.00000 10.2600
ATOMIC_POSITIONS crystal
Si 0.000000000 0.000000000 0.000000000
Si 0.000000000 0.500000000 0.500000000
Si 0.500000000 0.000000000 0.500000000
Si 0.500000000 0.500000000 0.000000000
Si 0.250000000 0.250000000 0.250000000
Si 0.750000000 0.750000000 0.250000000
Si 0.750000000 0.250000000 0.750000000
Si 0.250000000 0.750000000 0.750000000
K_POINTS crystal
100
0.00000000 0.00000000 0.00000000 1 ! 1 G
0.03125000 0.00000000 0.03125000 1 ! 2
0.06250000 0.00000000 0.06250000 1 ! 3
0.09375000 0.00000000 0.09375000 1 ! 4
0.12500000 0.00000000 0.12500000 1 ! 5
0.15625000 0.00000000 0.15625000 1 ! 6
0.18750000 0.00000000 0.18750000 1 ! 7
0.21875000 0.00000000 0.21875000 1 ! 8
0.25000000 0.00000000 0.25000000 1 ! 9
0.28125000 0.00000000 0.28125000 1 ! 10
0.31250000 0.00000000 0.31250000 1 ! 11
0.34375000 0.00000000 0.34375000 1 ! 12
0.37500000 0.00000000 0.37500000 1 ! 13
0.40625000 0.00000000 0.40625000 1 ! 14
0.43750000 0.00000000 0.43750000 1 ! 15
0.46875000 0.00000000 0.46875000 1 ! 16
0.50000000 0.00000000 0.50000000 1 ! 17 X
0.50000000 0.03125000 0.53125000 1 ! 18
0.50000000 0.06250000 0.56250000 1 ! 19
0.50000000 0.09375000 0.59375000 1 ! 20
0.50000000 0.12500000 0.62500000 1 ! 21
0.50000000 0.15625000 0.65625000 1 ! 22
0.50000000 0.18750000 0.68750000 1 ! 23
0.50000000 0.21875000 0.71875000 1 ! 24
0.50000000 0.25000000 0.75000000 1 ! 25 W
0.47916667 0.27083333 0.75000000 1 ! 26
0.45833333 0.29166667 0.75000000 1 ! 27
0.43750000 0.31250000 0.75000000 1 ! 28
0.41666667 0.33333333 0.75000000 1 ! 29
0.39583333 0.35416667 0.75000000 1 ! 30
0.37500000 0.37500000 0.75000000 1 ! 31 K
0.35294118 0.35294118 0.70588235 1 ! 32
0.33088235 0.33088235 0.66176471 1 ! 33
0.30882353 0.30882353 0.61764706 1 ! 34
0.28676471 0.28676471 0.57352941 1 ! 35
0.26470588 0.26470588 0.52941176 1 ! 36
0.24264706 0.24264706 0.48529412 1 ! 37
0.22058824 0.22058824 0.44117647 1 ! 38
0.19852941 0.19852941 0.39705882 1 ! 39
0.17647059 0.17647059 0.35294118 1 ! 40
0.15441176 0.15441176 0.30882353 1 ! 41
0.13235294 0.13235294 0.26470588 1 ! 42
0.11029412 0.11029412 0.22058824 1 ! 43
0.08823529 0.08823529 0.17647059 1 ! 44
0.06617647 0.06617647 0.13235294 1 ! 45
0.04411765 0.04411765 0.08823529 1 ! 46
0.02205882 0.02205882 0.04411765 1 ! 47
0.00000000 0.00000000 0.00000000 1 ! 48 G
0.03571429 0.03571429 0.03571429 1 ! 49
0.07142857 0.07142857 0.07142857 1 ! 50
0.10714286 0.10714286 0.10714286 1 ! 51
0.14285714 0.14285714 0.14285714 1 ! 52
0.17857143 0.17857143 0.17857143 1 ! 53
0.21428571 0.21428571 0.21428571 1 ! 54
0.25000000 0.25000000 0.25000000 1 ! 55
0.28571429 0.28571429 0.28571429 1 ! 56
0.32142857 0.32142857 0.32142857 1 ! 57
0.35714286 0.35714286 0.35714286 1 ! 58
0.39285714 0.39285714 0.39285714 1 ! 59
0.42857143 0.42857143 0.42857143 1 ! 60
0.46428571 0.46428571 0.46428571 1 ! 61
0.50000000 0.50000000 0.50000000 1 ! 62 L
0.51250000 0.47500000 0.51250000 1 ! 63
0.52500000 0.45000000 0.52500000 1 ! 64
0.53750000 0.42500000 0.53750000 1 ! 65
0.55000000 0.40000000 0.55000000 1 ! 66
0.56250000 0.37500000 0.56250000 1 ! 67
0.57500000 0.35000000 0.57500000 1 ! 68
0.58750000 0.32500000 0.58750000 1 ! 69
0.60000000 0.30000000 0.60000000 1 ! 70
0.61250000 0.27500000 0.61250000 1 ! 71
0.62500000 0.25000000 0.62500000 1 ! 72 U
0.60416667 0.25000000 0.64583333 1 ! 73
0.58333333 0.25000000 0.66666667 1 ! 74
0.56250000 0.25000000 0.68750000 1 ! 75
0.54166667 0.25000000 0.70833333 1 ! 76
0.52083333 0.25000000 0.72916667 1 ! 77
0.50000000 0.25000000 0.75000000 1 ! 78 W
0.50000000 0.27083333 0.72916667 1 ! 79
0.50000000 0.29166667 0.70833333 1 ! 80
0.50000000 0.31250000 0.68750000 1 ! 81
0.50000000 0.33333333 0.66666667 1 ! 82
0.50000000 0.35416667 0.64583333 1 ! 83
0.50000000 0.37500000 0.62500000 1 ! 84
0.50000000 0.39583333 0.60416667 1 ! 85
0.50000000 0.41666667 0.58333333 1 ! 86
0.50000000 0.43750000 0.56250000 1 ! 87
0.50000000 0.45833333 0.54166667 1 ! 88
0.50000000 0.47916667 0.52083333 1 ! 89
0.50000000 0.50000000 0.50000000 1 ! 90 L
0.48750000 0.48750000 0.52500000 1 ! 91
0.47500000 0.47500000 0.55000000 1 ! 92
0.46250000 0.46250000 0.57500000 1 ! 93
0.45000000 0.45000000 0.60000000 1 ! 94
0.43750000 0.43750000 0.62500000 1 ! 95
0.42500000 0.42500000 0.65000000 1 ! 96
0.41250000 0.41250000 0.67500000 1 ! 97
0.40000000 0.40000000 0.70000000 1 ! 98
0.38750000 0.38750000 0.72500000 1 ! 99
0.37500000 0.37500000 0.75000000 1 ! 100 K
EOF
pw.x <Si.bands.in> Si.bands.out
cat > Si_band.in << EOF
&BANDS
outdir = '/home/fal/Desktop/Project'
prefix = 'Si',
filband = 'Si_band.dat'
/
EOF
bands.x <Si_band.in> Si_band.out
cat > Si_plotband.in << EOF
Si_band.dat
-15.0 15.0
Si_band.xmgr
Si_band.ps
5.8790
1.0 5.8790
EOF
plotband.x <Si_plotband.in> Si_plotband.out
After running the two bands separately I noticed that the band structures for the two (ibrav 0 and ibrav 2) were totally
difference but in literature i read that the two (both ibrav 0 and ibrav 2) should give the same structure.For Ibrav 2 band structure gave correct structure while ibrav 0 gave wrong structure.
Please what should i do to ensure that the two band structures give the same structure.
Thanks in anticipation
Can you send me literature reference that you are pointing to?
Also please go to "Collaborate" tab and sahre your model with support@kogence.com and make support an admin user.
I will take a look. Thanks.
@mukul
I read it some years ago and my lecture also said that we can use ibrav 0 for silicon band structure and still getting the same structure with that of ibav 2. I just did it but I got different band structures, however I did not know where the error emanated from that is why I posted it here for you to help
@Falaye75, OK. Please create 2 different models on kogence for 2 cases. Run them o kogence. Make sure they are showing different results. Then share both those models using "Collaborate" tab with support@kogence.com and make support an admin user.
I will take a look. thanks.
@mukul
I do not know how to do that
@Falaye75, please look at demo video on front page:
Then look at step-by-step guide here:
@mukul
I watched the video and some other things yet I could not get what I needed. Please
what is wrong with my input files for ibrav 0 both scf and band?
What makes ibrav 0 structure differ from ibrav 2 structure?
Ibrav 0 gives direct band gap while ibrav 2 gives indirect band gap. It is kwon that silicon has indirect band gap. What is responsible for this disparity?
You can try and run the program to know what I am talking about.
Thanks
how to do partion between two atom in EDA model.
say NH3+BF3 how to do numebering between nh3 as atom 1 or BF3 as atom 2 in eda
Take a look at following models on Kogence. You can copy and modify them.
Kitaura-Morokuma Energy Decomposition Analysis (EDA) of Water Trimer Using GAMESS
Let us know if you still have some questions.
Hi
Why can not I download some files?
Which files?
where is Spin density map file for quantum espresso?
@Piu,
There are several example models available on kogence platform. Here is an example:
https://kogence.com/app/jobs/files/list/-1266%5EVisualization_Challenge_QE_shruba
Look under the "Files" tab.
Let me know if you have any further questions?
YES
my question is how plot the vector field in matalab?
@Chaabaniwajdi, there are many ways. There are several example projects on kogence that you can fork, but you need to link a Matlab license first. Look at following:
https://www.mathworks.com/help/matlab/ref/quiver3.html
https://www.mathworks.com/help/matlab/ref/quiver.html
https://www.mathworks.com/help/matlab/ref/streamslice.html
./ph.sh: 17: .: Can't open ../../../environment_variables
@Shaban,
Can you give some context? What are you trying to do? Which simulator are you using? Send us the link to the model you are working on. If you need us to look at it then please go to collaborate tab and add support@kogence.com as a collaborator.
Thank you for your replying
I am try to compute phonon using quantum espresso as a simulator and using phonon example as a model
Use following command for sourcing environment variables:
. $ENV_VAR_DIR/environment_variables
Comment out following line in you *.sh input file
#. ../../../environment_variables
Here is a working phonon example on Kogence
hello
thanks for your help.
i just dont know how to add files for example my input files or pseudopotentials
I cant see the + sign in files tab.there is just a folder sign in the fourth level
yes
masoudrahbar09@gmail.com
thank you
sorry it seems my connection has a problem. i am checking it right know
No i haven't got it yet.
ok i will send
I just sent
i am at the same page but i have no + sign
i sent a screen shot to your email
exactly. Thanks a lot
I ran the same example program and it started running and then said the visualization is live but when I pressed the visualize button after a while it said Kogence has encountered a script error
this error massage is shown"Unable to connect to visualizer please contact Kogence admin"
can it be because of the slow connection?
but it is running the simulation i think. Refresh it?
ok
now the stop button turned into Run and the visualize became inactive.
it seems everything is done.the following is the last line:
cleaning /tmp/qEspresso-eAYzxxqW1KGsB6T2hzMPHIjUAuIdiufL... /tmp/user107/jobT186: done
the scf is done but this is written above the scf output file. what does it mean?
A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: ip-172-30-0-211 Another transport will be used instead, although this may result in lower performance.
Thank you. just the last question.How can I use more cores in my simulations?
Sure. This is really great. I don't know how to express my thanks to all who contributed to this wonderful project.
Easiest way to get started is to "Copy" an existing example.
This will create copies of "pseudo" directory and a "run_example.sh" files for you in your own copy.
Then you will click "Files" tab on the top toolbar (third level, towards left side)
Thisn show you a fourth level of toolbar towards left side. There you will click the "+" button to add new files or directories.
Also, if you double click on the run_example.sh, that file would open in a code editor.
You can edit this file to add your own *.in content. Look for a line that says something like: cat > *.in << EOF. This is where *.in file is getting created. You can copy paste your own *.in here. Just be careful not to change the file path for pseudo etc. Leave them as it is.
Are you logged-in?
do you have a gmail ID? we can do a hangout and a screen share.
ok. I will send you an hangout invite.
just sent you a hangout invite
did you get it?
ok, no problem.
why dont you send me an invite at
You should see something like this. See the "+" button in white background in fourth level.
Do you see something like this or not ?
I got an email from you but that is not a hangout invite.
I see. Because you have not yet "Copy" the model.
You are not allowed to change somebody else's model until you make a copy.
First click the "Copy" button and save the model as your own copy.
Does that help?
I am happy I could help. Let me know if there is anything else. I am online.
can you refresh your browser?
that will not break. simulation continues to run even if you close the browser.
that means simulation had already stopped. you can go to "Files" tab. and then double click on titusi_output file to see if any errors happened.
so all your results should be in the results directory.
you can check to make sure everything ran as expected.
this is just a technical issue. its a bug in openIB (open version of infiniband) message reporting. openMPI does get used. Dont worry about that. infiniband is proprietory.
openib is an alternative to infiniband.
Click on the "Settings" button. This will open two sub-tabs on fourth level. One for "Machine" and other for "Software". In the machine sub-tab, you can select any machine you like.
It costs us money, so use judiciously! Feel free to use big machine if you really need it.
You are welcome. I am happy that you find it useful.
@Masoudrahbar, are your problems resolved?
how to run python notebook herer
Instructions are here:
How ca n I run program spacegroup in ELK packages?
@Surjendu were you able to use Elk? If not, please get in touch with support@kogence.com.
I am trying to run a Lumerical FDTD simulation. After I click "Run", it shows an error message: "Simulation was submitted... RunJob: Error encountered while trying to run simulation: Software commands are not set."
Could you please help solve this problem? Thanks.
I cannot see Lumerical in the software drop down menu. In addition, do I need to provide a license in order to use Lumerical here? I still did no figure out how to run a simulation on your platform...
It seems that the simulation already started, but I don't know how to visualize the status? I tried to click "Visualize" but the screen is black and it shows error message as shown in the photo.
BTW, I checked the machine details. It shows 2 CPUs, 3.75 GiB Memory. I think this is not enough. How can I have more CPUs and Memories?
You need to select Lumerical from Settings->Software dropdown menu.
You will also need to provide the input file name in the empty textbox.
It would be easiest if you "Copy" an existing Lumerical model to just get started. You can then modify the model.
Are you able to run simulation now?
Yes, you will need to be on paid account to get access to commercial software. Please see our pricing page. I am sorry I Did not realize this before.
You can change machine settings by picking different machine from a dropdown menu. You will first need to make a "Copy" before doing any of these things.
Can you report with Visualizer the error on our Forum page? Our engineer will solve it within 24hours.
Pls put that picture there as well.
@Xzhang, were you able to run Lumerical simulations? Please get in touch with support@kogence.com. We can help you get started.
Hello,
I tried Quantum espresso some time ago but it was not so stable.
@Mahk74 what problems did you face?
Yes,
I am a 2nd year Ph.D student and my area od research is Molecular Dynamics and Simulations of Amino-acids in co-solvents.
So is there any thing related to my area of research..??
I am using GROMACS software to perform the simulations
@DILIP, please check Software Library. There are many simulation software available on Kogence in that area.
how to visualize
?
we are trying to simulate mnist_conv_layer model using tensorflow
but dont know how to visulaize
@Shobhit, what problem are you facing?
i want to build graphene oxide sheet for simulation
@Jyotik, please send an email to support@kogence.com. We can help you get started.
It doesn't work. I am trying to run this file ppc_cavity.fsp
I have copied code, I tried to copy individual file also, nothing allow me to run this file.
@Visvas, please send an email to support@kogene.com. We can help you get started.
Hi Gauss, it is me again. I would like to know if we pay 29dollars/month/seat, we get lumerical for free?
so what is 1000 for 20k CPU?
do I need to pay 1k per month? or 29 dollars per month?
but how much CPU credits do I get without paying 1k?
i see
so see if I want to run 100 CPU at the same time, then if I run 10 hours, it is 1000 CPU credits already, correct?
How about this hackthon?
Do I need to pay for the usage during hackthon as well?
okay
what are the challenges? Is that published already?
okay
thanks a lot!
no, industry
so compared to AWS, what is the advantage of using your platform?
I see
no, we don't have cloud license for that
btw, do I need cloud license to run lumerical on your platform?
if we focuses on FDTD
and use lumerical
can we run 100CPU at the same time?
+ 4TB ram?
great, one more question, are you guys going to setup pymeep as well?
recently meep transfromed to python
the problem is that lumerical doesn't support GPUs
do you have any model or solver that use GPUs for FDTD?
i see
it will be great if you can send me a price chart to show the difference between your platform and equivelent AWS price
I just searched EC2 pricnig
and the configuration might be confusing
so it is difficult to understand
I need to persuade my team members to try
200CPU credits are difinitely not enough for us
but we need to estimate the cost based on what you can provide
how much RAM + bandwidth in your platform?
Okay
one more question
because the simulation is more likely limited by the I/O speed between CPUs in the nd
so 100 CPUs might not be necessary faster than 80 CPUs
do you have any performance estimation on this?
like using your system, what is the best configuration, or limitations
I see
so if I want to see this benchmarking result, what should I do?
great, I will try. thanks
okay, we will follow up with you by emails
it is great to know this service platform
No, license fee is separate. Some simulator vendors allow us to provide cloud license. Lumarical does not allow that. Lumerical requires that end user has his/her own license. So you will need to provide the license. We will do all the setup for you and you will receive premium support and discounts on compute infrastructure.
No. You pay $1000 for getting 20k CPU credits. They dont expire. You can use them as you want over time.
Monthly fees of $29/month is fees for our service + our platform licensing.
Free account does not come with any service or simulator setup for customer. With $29/month we will install any software you need, we will resolve any issues you may have and provide support.
Yes.
No. We will provide certain limitted amount that we think is more than enough for hackathon. Hackthon problems will be in 3 levels. As you graduate to higher level, you get more and more free compute power.
topic areas are published in the link I sent you. problem statements will be released on Dec15th.
Are you academic?
If you come from academics/universities than we can offer further discounts.
okay.
Well, our prices are 1/3rd of AWS prices. We get preferential rates because we get them lot of business.
But much more than that. Have you tried setting up Lumrical on AWS? I can gaurantee you that it will take you a lot of effort and time.
Then you will need to setup license server, graphics, security etc.
We can setup any license depending upon your use case.
Yes you can.
FDTD scales better with GPUs comapred to CPUs. So you may get a lot better performance at lower costs with GPUs.
We now got a lot of workload from our paying subscription customers. So we are bit slow on upgraing free codes. But we will do it if you like. If you are a paying customer, we gaurantee 7days turn around with any software you request.
Yes, Dassault System EM solvers support GPU. We have 3 customers using that.
EC2 AWS price is approx 10c/CPU/hr. Plus they charge everything separately. Storage, bandwitdh , RAM. It is very difficult to predict what would be your final cost with AWS.
We charge approx 3c/CPU/hr and all cost inclussive of everything --- storage, bandwidth, RAM. Everything.
For example, look at x1e.32xlarge https://aws.amazon.com/ec2/pricing/on-demand/
This is about 28cents/cpu/hr. My cost is 3cents.
we will do all that for you. We will do perfermance benchamrking with Lumerical. If you dont like, you dont pay anything.
This gets very use case specific. This needs to be done per user basis. That is main reaon for $29/month fees.
You contact mukul@kogence.com with a request to signup for a paid service. We will sign a no obligation agreement with your requirements. Once signed we can set it up and show you benchmarking with your own use cases.
Happy to answer any questions. We will like to have an opportunity to show this to you. I am 100% confident you would love the experience. None of our customers who signed a no-obligation agreement every turned back on us.
Thanks.
@Rayguan, I suggest you get in touch with our business development team. You can email us at sales@kogence.com or support@kogence.com. We can walk you through detailed pricing comparisons, specs and performance benchmarks.
good evening , i'm looking for abinit software
@Toumiat, are you still interested in abinit? Please get in touch with us. We can provision it for you.
how to start
suppose for matlab project
@Meera. First you need to link a license to Matlab on Kogence. Please get in touch with us, we can help.
Error: ayushkvns@gmail.com is not allowed to execute Matlab
how can i access this model
@Aayuu01, Please get in touch with us. You need to link a license first to be able to use Matlab.
quantum espresso exploration step-by-step is not opening!
@Khageshtanwar, were you able to open Quantum Expresso guide?
If not, please reach out again and we would help you.
Hi Kogence Community when I run my models with quantum espresso simulator. It gives me the error the pseudopotential is not existent or readable. where should I upload the pseudopotentials? I have tried the files section and also I have created a folder named pseudo and upload the pseudo files in there but none of them works.
Thanks
@Masoudrahbar, there are several examples on platform that utilize user supllied pseudo potential. For example, look at https://kogence.com/app/jobs/files/view/-316%5EBand_structure_and_charge_density_in_110_plane_of_Si%5E-1983582855%5Erun_example.sh
In the input shell script, you will need to change the path your own pseudo potential directory. Let me know if this works for you.
@Masoudrahbar, did you manage to get it working for you?
Let me know if you need any further help?
yes as I remember It worked but it was very slow.
Do you mean initial time it takes to boot a new machine or do mean actual execution time?
We have done extensive benchmarking against onprem, academic and government clusters. Performance on Kogence is under all circumstances is at least as good as onprem clusters.
If you share your model through Collaborator tab with support@kogence.com, we can take a look and make sure it is configured properly. Please reach out to us if you like us to take a look.
How do I delete a model?
@Lucapbelotti, deleting models functionality is not available as of yet. We are actively discussing that internally and may become available soon. For now, you can make the model private and remove any collaborators, nobody will be able to access it except you.