From 67d0d75809027f52966eebe6e1a56b4bc863816d Mon Sep 17 00:00:00 2001 From: Aris Date: Tue, 1 Jun 2021 17:52:22 +0200 Subject: [PATCH] updated README --- QEHeat/README | 7 +++---- QEHeat/examples/README.md | 13 +++++++------ 2 files changed, 10 insertions(+), 10 deletions(-) diff --git a/QEHeat/README b/QEHeat/README index e7ade4b58..8da839b6e 100644 --- a/QEHeat/README +++ b/QEHeat/README @@ -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: diff --git a/QEHeat/examples/README.md b/QEHeat/examples/README.md index e846f0d84..040de6f58 100644 --- a/QEHeat/examples/README.md +++ b/QEHeat/examples/README.md @@ -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 :