Dear Sir We encountered some issues to install WiEN2k Our workflow goes like this,
We are using Ubuntu Jammy Jellyfish version (22) 1. We installed the necessary libraries required for WIEN2k 2. We unzipped and expanded WIEN2k Then we followed this procedure, 3. gunzip *.gz 4. chmod +x ./expand_lapw 5. ./expand_lapw 6. ./siteconfig_lapw 7. selected LG (gfortran + gcc) 8. ./userconfig_lapw 9. Compilation 9. . ~/.bashrc 10. w2web Now, What we face during running is, 1. dstart command not found Even if the dstart command issue is solved through openblas inclusion the scf cycle doesnt start, 2. lapw0, lapw1 commands not found. running dstart in single mode STOP DSTART ENDS 2.432u 0.978s 0:00.16 2125.0% 0+0k 0+368io 0pf+0w running dstart in single mode STOP DSTART ENDS 2.487u 0.950s 0:00.16 2143.7% 0+0k 0+344io 0pf+0w 0.008u 0.001s 0:00.01 0.0% 0+0k 0+336io 0pf+0w clmextrapol_lapw has generated a new test4.clmsum /home/maa/WIEN2K/lapw0: Command not found. grep: scf1: No such file or directory grep: lapw2*.error: No such file or directory grep: lapw2*.error: No such file or directory grep: lapw2*.error: No such file or directory grep: lapw2*.error: No such file or directory grep: lapw2*.error: No such file or directory grep: lapw2*.error: No such file or directory grep: lapw1*.error: No such file or directory grep: lapw1*.error: No such file or directory stop error ERROR status in test4_vol_-3.00 We believe that there is some major issue with compilation. We're in dire need of a solution for this persisting issue. It would be really helpful if you could assist us as we are shifting to WIEN2k for our DFT calculations. Thanks. Professor Dr. Mohammad Abdul Alim PhD in EEE (UoM, UK), Senior Member IEEE Department of Electrical and Electronic Engineering, University of Chittagong, Bangladesh. Email: [email protected], [email protected] Web: http://cu.ac.bd/public_profile/index.php?ein=4547
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