[Wien] Fwd: [RE] Fwd: [RE]Re: Fail to parallel calculation of lapw1 and lapw2 (testpara1 and testpara2)

2018-10-28 Thread Peter Blaha
Please study a bit of Linux ! the ssh command connects to another computer (can also be the same). The syntax isssh user@hostname; or if you want to use the same username, it is enough to use ssh hostname You tried: ssh User and it told you: ssh: Could not resolve hostname user: Name

Re: [Wien] Parallel calculation -stop of iterations after mixer. :ENE NaN value

2018-10-28 Thread Laurence Marks
A NaN means that something has gone wrong. While this may show up with the mixer, it probably occurs somewhere else. When I look at your struct file, the Mg and O atoms at the interface have low BVS, indicating that there will be a significant contraction along your z axis. You picked RMTs for the

Re: [Wien] Fail to parallel calculation of lapw1 and lapw2 (testpara1 and testpara2)

2018-10-28 Thread Peter Blaha
You have User localhost in your config file ??? localhost should be your hostname, but not a user ??? I'd mv config to config_save (usually one does not need a config file). Try: ssh localhost can you login without a username/password ?? If not, either the hostname is not supported,

[Wien] scf not converging for slab calculations with spin orbit coupling

2018-10-28 Thread Anup Shakya
Dear All, I am doing non magnetic GGA+SOC+U calculations for a material containing Sm. Without SOC the convergence was obtained using MSR1 scheme with a mixing factor of 0.1. But when SOC is included then the scf is oscillating. in cycle 119 ETEST: 0.2087 CTEST: .187796 in cycle 149 ETEST:

Re: [Wien] scf not converging for slab calculations with spin orbit coupling

2018-10-28 Thread Laurence Marks
The energy is a very crude test of convergence and can be misleading. You should look at the magnetic moments (:MM*), the interstitial charge and pseudo charge (":CTO ", :CPC) and the orbital moments. They may be walking. If they are really oscillating (which :ENE won't show), MSEC3 may help.

[Wien] Parallel calculation -stop of iterations after mixer. :ENE NaN value

2018-10-28 Thread Coriolan TIUSAN
Dear wien2k users, I am running wien 18.2 on Ubuntu 18.04 , installed on a HP station: 64GB,  Intel® Xeon(R) Gold 5118 CPU @ 2.30GHz × 48. The fortran compiler/math library are ifc and intel mkl library. For parallel execution I have MPI+SCALAPACK, FFTW. When calculating multilayered

[Wien] Fwd: [RE]Re: Fail to parallel calculation of lapw1 and lapw2 (testpara1 and testpara2)

2018-10-28 Thread Peter Blaha
Remove the config file. Your username seems to be: User You don't want a user localhost localhost is the hostname, not the username. Weitergeleitete Nachricht Betreff: [RE]Re: [Wien] Fail to parallel calculation of lapw1 and lapw2 (testpara1 and testpara2) Datum:

[Wien] Fail to parallel calculation of lapw1 and lapw2 (testpara1 and testpara2)

2018-10-28 Thread Woohyeon Baek
Dear administraters or technicians of WIEN2k,Hello. I am an user of WIEN2k v17.1 and now upgraded to 18.2.(The specification of my nodes is 2 CPUs with 56 threads in total (Xeon intel E5-2696 series) and CentOS 17.)(I had no installation problems for ./siteconfig when I compiled all with intel

Re: [Wien] Fail to parallel calculation of lapw1 and lapw2 (testpara1 and testpara2)

2018-10-28 Thread Gavin Abo
What does "ls -al ~/.ssh/config" give you? That error is reproducible with Ubuntu 18.04.1 LTS: username@computername:~$ cat ~/.ssh/config Host * HostName 127.0.0.1 User username ForwardX11Trusted yes GatewayPorts yes GSSAPIAuthentication yes