[Wien] Outputst

Hi, the "case.outputst" file containing "TOTAL ENERGY (RYD)" for all atoms of studied compoud. So, Is it the energy of "atom" in the solid or the gaseous state? which is used to calculate the formation enthalpy or cohesive energy, respectively. ___ Wien

Re: [Wien] Outputst

n, and to think what nobody > else has thought", Albert Szent-Györgyi > www.numis.northwestern.edu > > On Tue, Apr 27, 2021, 18:36 عبدالرزاق خيرالدين wrote: > >> Hi, the "case.outputst" file containing "TOTAL ENERGY (RYD)" for all >> atoms of s

[Wien] Error in "init_mbj_lapw"

Hi, When run scf within TB-mBJ, I often encounter the following problem in almost cycle 25 : in cycle 27ETEST: .33503957 CTEST: .3759918 hup: Command not found. LAPW0 END LAPW0 END SELECT - Error SELECT - Error SELECT - Error SELECT - Error > stop error ** Error in Parallel

[Wien] Install boltztrap1.2.5

Hi, I trying to install boltztrap, but I get an error: "make: *** [makefile: 72: gmlib2.o] error 127" when using ifort with gedit makefile "FC = ifort" and: "make: *** [makefile: 42: c3fft.o] error 1" when using gfortran with gedit makefile "FC = gfortran". Please, I need help.

Re: [Wien] Install boltztrap1.2.5

Thank you في الجمعة، 2 جوان 2023 12:41 Gavin Abo كتب: > That is a question that should be asked in the BoltzTraP Google group [1]. > > [1] https://groups.google.com/forum/#!forum/boltztrap > > On 6/1/2023 10:39 PM, عبدالرزاق خيرالدين wrote: > > Hi, I trying to install