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updated README

This commit is contained in:
Aris 2021-06-01 17:52:22 +02:00
parent fbf68e8b9b
commit 67d0d75809
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7
QEHeat/README
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@ -18,12 +18,11 @@ The folders cointain:
####
#### > ./configure
####
#### Enter than the QEHeat folder and compile:
#### Than from the distribution folder:
####
#### > cd /energy_current/src
#### > make all
#### > make all_currents
####
#### This should produce in a single shot the executables pw.x, cp.x and also all_currents.x, the executable for QEHeat, in the respective src and bin folders.
#### This should produce in a single shot the executables pw.x and all_currents.x, the executable for QEHeat, in the respective src and bin folders.
####
#### TROUBLESHOOT:
#### If problems occurs, we suggest to enter the main folder of the distribution and compile only pw.x independently:

13
QEHeat/examples/README.md
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@ -5,12 +5,11 @@
####
#### > ./configure
####
#### Enter than the QEHeat folder and compile:
#### Than from the distribution folder:
####
#### > cd /energy_current/src
#### > make all
#### > make all_currents
####
#### This should produce in a single shot the executables pw.x, cp.x and also all_currents.x, the executable for QEHeat, in the respective src and bin folders.
#### This should produce in a single shot the executables pw.x and all_currents.x, the executable for QEHeat, in the respective src and bin folders.
####
#### TROUBLESHOOT:
#### If problems occurs, we suggest to enter the main folder of the distribution and compile only pw.x independently:
@ -34,7 +33,9 @@
#### Each example comes with a reference folder where the output files can be compared with the ones produced by a new installation/run.
#### Pseudopotentials can be downloaded from http://www.quantum-simulation.org/potentials/sg15_oncv/
#### Example 1 and 2 need a parallel installation to finish in a reasonable time. Example 1 was run in the reference calculation on 4 cores and Example 2 on 12.
#### Example 3 can be easily run on a single core (serial) installation.
####
#### Example 3 can be easily run on a single core (serial) installation. Note that Example 3 requires the program cp.x to be installed.
#### If this is not the case, you can enter the distribution folder and run "make cp"
@ -77,7 +78,7 @@ Only file_output.dat needs to be used to evaluate the thermal conductivity coeff
Here we evaluate the energy current from a previously computed Car-Parrinello (CP) trajectory, which is provided together with the input file. The trajectory provided
comes from a 125 water molecule simulation.
comes from a 125 water molecule simulation. This example requires the program cp.x to be installed.
We calculate the energy current for every timestep of the trajectory located in `${trajdir}.pos` and `${trajdir}.vel` (velocities are in CP units in this example).
For this purpose we need to insert some additional keywords in the energy_current namelists :