after finishing my band structure calculation with nspin=2 in quantum espresso, i dont get spin-up and spin-down data in Band.dat.gnu file.
Dear Muhammad,
How did you produce the band.dat.gnu? The bands.x program requires that you specify the spin-up and spin-down components, as stated in this page
https://www.quantum-espresso.org/Doc/INPUT_BANDS.html
That is you have to run bands.x two times, the first by setting
spin_component=1
and the second
spin_component=2
You have also to rename the output of the first run or it will be overwritten.
I hope this helps,
Roberto
I have dataset which shows the length of power lines. I need to classify the lines based on the line length. Is there a rule to classify the High voltage (HV) and low voltage (LV) lines based on...
03 March 2021 4,116 4 View
Actually, I am running cfd simulation for a heat exchanger which has two fluids one hot and other one is cold fluid. there is a solid domain between them, which I removed and instead I have used...
01 March 2021 9,537 2 View
I am simulating Heat Exchanger. I have tried and tested all the methods to resolve this issue from the internet like refining mesh, improving skewness and orthogonal quality ,extending outlet to...
01 March 2021 6,985 3 View
I have to amplify a gene and my primers just reached. The Tm for Forward primer is 64.2, and that of reverse primer is 65.5. Can some one suggest how to get the best annealing temperature? Thanks...
01 March 2021 360 7 View
01 March 2021 1,290 2 View
Should I mesh the solid domain ? or should I use wall thickness? or Shell conduction? for Heat Transfer between two fluids of a Heat Exchanger. what is recommended?
01 March 2021 9,785 3 View
I have a virtual machine. My host Pc specs are not that good thats why i went for virtual servers. so basically my host pc has 8gb of ram with nvidia quadro k2200 4Gb DDR5 GPU ,processor intel...
01 March 2021 8,415 1 View
Is the period to autoclave not enough? The inoculation in a hood and flame and UV and alcohol.
27 February 2021 9,356 3 View
hello. i am junior researcher. I received a comment from a reviewer that he could not find NMR data in my submitted paper. I had included the NMR graph with explanation and formula to calculate...
27 February 2021 734 4 View
I have a sample of treated water sample & asked to obtain ammonia conc. in sample using a machine with 5-25 ppm detection range. However, upon testing with different dilution factors, all...
27 February 2021 8,483 3 View
The Lanthanide contraction which is the decrease in ionic radii of the elements in the lanthanide series from atomic number 57, lanthanum, to 71, lutetium, is due to poor shielding of the 4f...
01 March 2021 2,272 4 View
I think we were all surprised at the first time we got to know quantum mechanics that the squared modulus of the wave function is the probability density of the existence of the particle? The role...
28 February 2021 6,282 9 View
I already found several publications on that topic, however, the specifications for the used filters are often missing. Some more specific information than "fish is placed between to polarizing...
23 February 2021 1,934 1 View
Dear friends, I am a beginner at DFT calculation. I have done a structure optimization using DFT- B3LYP/6-31G*, Nevertheless, I don't know How to calculate the Atomic Polar Tensor (APT) in...
17 February 2021 9,082 3 View
Can anyone recommend some any software/models available that can predict substance reactivities and the reaction yield under a specific set of reaction conditions process and proposing pathways to...
17 February 2021 2,383 3 View
Recently, I've been selected for an ICTP program named Physics of Complex Systems. But, I have a keen interest in Particle Physics & Quantum networks. As statistical mechanics involved in...
11 February 2021 699 3 View
At first, I did the scf run then nscf run followed by another run with calculation set to "bands'. And finally, using command bands.x < example.in > example.out to post-process the data, I...
10 February 2021 7,970 2 View
Does anyone know of applications of multiple sums of a sequence? I know of the Multiple Zeta values (which is a multiple sum of 1/N^s). This has multiple applications in quantum physics, QED,...
08 February 2021 8,047 12 View
Should I make 2 antennas, one for 2.4 GHz and one for 5.8 GHz? How should I approach the problem if I want to design the antennas which cover 400 and 900 MHz and 2.4 and 5.8 GHz? All together in...
26 January 2021 906 3 View
A cif file represents a unit cell with minimum energy. My question is, in the start of any ab initio calculation for unit cell generated from the cif file, why we are advised to optimize cell...
19 January 2021 9,883 3 View