USPEX thinks successful VASP run not converged
495 views
Skip to first unread message
Lee Burton
Jun 6, 2017, 7:43:40 AM6/6/17
to USPEX
Dear USPEX users,
I'm trying to run EX01 (Si with VASP) using the remote submission functionality of USPEX. Everything appears to working properly - the jobs are submitted and monitored in the queue correctly. However, upon job completion USPEX retrieves the output files and issues the following warning:
"Read_VASP : VASP SCF is not converged!"
This is returned for every calculation even though VASP completes successfully within the desired accuracy of the INCARs in the folder 'Specific'. Subsequently, USPEX self terminates at the end of the first generation with the error:
"Too many structures have errors or failed the constraints after optimization."
Given that this is a standard-issue example run I would imagine that the parameters of the calculation are fine and instead there is something wrong with my USPEX. I'd be greatful for any ideas as to what might be the cause of these issues.
Kind regards
Lee
I'm trying to run EX01 (Si with VASP) using the remote submission functionality of USPEX. Everything appears to working properly - the jobs are submitted and monitored in the queue correctly. However, upon job completion USPEX retrieves the output files and issues the following warning:
"Read_VASP : VASP SCF is not converged!"
This is returned for every calculation even though VASP completes successfully within the desired accuracy of the INCARs in the folder 'Specific'. Subsequently, USPEX self terminates at the end of the first generation with the error:
"Too many structures have errors or failed the constraints after optimization."
Given that this is a standard-issue example run I would imagine that the parameters of the calculation are fine and instead there is something wrong with my USPEX. I'd be greatful for any ideas as to what might be the cause of these issues.
Kind regards
Lee
Lee Burton
Jun 20, 2017, 6:21:14 AM6/20/17
to USPEX
I've been working on this for a while now and still haven't been able to make any progress. I include the outputs of the command 'tail CalcFold*/OSZICAR' after the USPEX run has self-terminated to show that a) it is successfully retrieving the files and b) they are successfully converging (all INCARs used in specific have the same ionic relaxation convergence of EDIFFG = 1e-2.
Again any help would be greatly appreciated.
Lee
==> CalcFold10/OSZICAR <==
N E dE d eps ncg rms rms(c)
DAV: 1 -0.416542501184E+02 -0.21550E-01 -0.18447E-01 480 0.179E+00 0.974E-02
DAV: 2 -0.416544355330E+02 -0.18541E-03 -0.42555E-03 720 0.333E-01
84 F= -.41654428E+02 E0= -.41654712E+02 d E =-.218776E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.417318276162E+02 -0.77577E-01 -0.70924E-01 504 0.351E+00 0.473E-01
DAV: 2 -0.417237138855E+02 0.81137E-02 -0.28076E-02 624 0.767E-01 0.263E-01
DAV: 3 -0.417210687073E+02 0.26452E-02 -0.13972E-02 672 0.419E-01 0.582E-02
DAV: 4 -0.417210043147E+02 0.64393E-04 -0.84891E-04 360 0.139E-01
85 F= -.41720997E+02 E0= -.41720865E+02 d E =-.665688E-01
==> CalcFold1/OSZICAR <==
9 F= -.39802418E+02 E0= -.39803147E+02 d E =-.256994E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.398149328374E+02 -0.12489E-01 -0.48094E-02 576 0.949E-01 0.529E-02
DAV: 2 -0.398149452166E+02 -0.12379E-04 -0.12883E-03 528 0.190E-01
10 F= -.39814938E+02 E0= -.39815420E+02 d E =-.125199E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.398446898269E+02 -0.29757E-01 -0.11388E+00 576 0.465E+00 0.256E-01
DAV: 2 -0.398449937199E+02 -0.30389E-03 -0.30602E-02 600 0.923E-01 0.139E-01
DAV: 3 -0.398446595944E+02 0.33413E-03 -0.10980E-03 528 0.145E-01
11 F= -.39844652E+02 E0= -.39844866E+02 d E =-.297144E-01
==> CalcFold2/OSZICAR <==
DAV: 3 -0.396737279977E+02 0.12441E-03 -0.71255E-04 288 0.121E-01
76 F= -.39673721E+02 E0= -.39673228E+02 d E =0.152261E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.396835189967E+02 -0.96666E-02 -0.45441E-02 480 0.887E-01 0.889E-02
DAV: 2 -0.396833186933E+02 0.20030E-03 -0.19299E-03 576 0.196E-01
77 F= -.39683311E+02 E0= -.39682210E+02 d E =-.959070E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.396790140963E+02 0.45049E-02 -0.17140E-02 648 0.504E-01 0.786E-02
DAV: 2 -0.396787651136E+02 0.24898E-03 -0.13390E-03 312 0.144E-01
78 F= -.39678758E+02 E0= -.39678045E+02 d E =0.455358E-02
==> CalcFold3/OSZICAR <==
DAV: 1 -0.367584493644E+02 -0.19579E+01 -0.54855E+01 648 0.276E+01 0.214E+00
DAV: 2 -0.364031219033E+02 0.35533E+00 -0.34794E+00 456 0.790E+00 0.420E-01
DAV: 3 -0.364116424330E+02 -0.85205E-02 -0.17651E-01 504 0.194E+00 0.230E-01
DAV: 4 -0.364114868864E+02 0.15555E-03 -0.85555E-03 624 0.389E-01
3 F= -.36411479E+02 E0= -.36408233E+02 d E =-.161105E+01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.364142039505E+02 -0.25615E-02 -0.11933E-01 552 0.134E+00 0.126E-01
DAV: 2 -0.364132228692E+02 0.98108E-03 -0.10975E-02 552 0.413E-01 0.647E-02
DAV: 3 -0.364132497168E+02 -0.26848E-04 -0.23847E-03 192 0.115E-01
4 F= -.36413242E+02 E0= -.36410794E+02 d E =-.176283E-02
==> CalcFold4/OSZICAR <==
83 F= -.39185650E+02 E0= -.39185961E+02 d E =-.108325E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.391983736514E+02 -0.12653E-01 -0.40850E-02 480 0.870E-01 0.640E-02
DAV: 2 -0.391983424333E+02 0.31218E-04 -0.84828E-04 672 0.150E-01
84 F= -.39198335E+02 E0= -.39198225E+02 d E =-.126853E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.392501884957E+02 -0.51815E-01 -0.66594E-01 432 0.342E+00 0.247E-01
DAV: 2 -0.392498270303E+02 0.36147E-03 -0.15526E-02 768 0.640E-01 0.131E-01
DAV: 3 -0.392494312556E+02 0.39577E-03 -0.14231E-03 384 0.142E-01
85 F= -.39249424E+02 E0= -.39248420E+02 d E =-.510888E-01
==> CalcFold5/OSZICAR <==
N E dE d eps ncg rms rms(c)
DAV: 1 0.131580395413E+02 0.13158E+02 -0.88635E+03 384 0.610E+02
DAV: 2 -0.381281466630E+02 -0.51286E+02 -0.48602E+02 696 0.831E+01
DAV: 3 -0.386036699796E+02 -0.47552E+00 -0.47047E+00 432 0.105E+01
DAV: 4 -0.386060109969E+02 -0.23410E-02 -0.23353E-02 576 0.663E-01
DAV: 5 -0.386060116315E+02 -0.63460E-06 -0.63531E-06 456 0.102E-02 0.301E+00
DAV: 6 -0.386004642448E+02 0.55474E-02 -0.49436E-03 456 0.463E-01 0.189E+00
DAV: 7 -0.386062259264E+02 -0.57617E-02 -0.19354E-02 384 0.928E-01 0.721E-02
DAV: 8 -0.386062918300E+02 -0.65904E-04 -0.93165E-05 264 0.568E-02
1 F= -.38606284E+02 E0= -.38604418E+02 d E =-.386063E+02
==> CalcFold6/OSZICAR <==
DAV: 3 -0.395001724860E+02 0.35265E-03 -0.85779E-04 336 0.114E-01
8 F= -.39500165E+02 E0= -.39500392E+02 d E =-.334238E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.395139619622E+02 -0.13437E-01 -0.11032E-01 528 0.148E+00 0.156E-01
DAV: 2 -0.395134838363E+02 0.47813E-03 -0.21455E-03 648 0.232E-01
9 F= -.39513476E+02 E0= -.39511958E+02 d E =-.133114E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.395050370499E+02 0.89249E-02 -0.12715E-01 624 0.142E+00 0.160E-01
DAV: 2 -0.395044247467E+02 0.61230E-03 -0.29365E-03 408 0.270E-01
10 F= -.39504417E+02 E0= -.39504655E+02 d E =0.905909E-02
==> CalcFold7/OSZICAR <==
DAV: 3 -0.396138831254E+02 0.10858E-02 -0.46538E-02 456 0.736E-01 0.180E-01
DAV: 4 -0.396122580295E+02 0.16251E-02 -0.16184E-02 432 0.429E-01 0.837E-02
DAV: 5 -0.396120682813E+02 0.18975E-03 -0.18456E-03 216 0.176E-01
84 F= -.39612061E+02 E0= -.39611169E+02 d E =0.784343E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.396636487441E+02 -0.51391E-01 -0.70874E-01 336 0.321E+00 0.344E-01
DAV: 2 -0.396609881343E+02 0.26606E-02 -0.87178E-02 456 0.925E-01 0.176E-01
DAV: 3 -0.396599641329E+02 0.10240E-02 -0.34226E-02 384 0.561E-01 0.133E-01
DAV: 4 -0.396591705065E+02 0.79363E-03 -0.94187E-03 408 0.336E-01
85 F= -.39659163E+02 E0= -.39657361E+02 d E =-.471022E-01
==> CalcFold8/OSZICAR <==
7 F= -.15647553E+02 E0= -.15645729E+02 d E =-.193253E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.157537921051E+02 -0.10591E+00 -0.13371E+00 384 0.467E+00 0.580E-01
DAV: 2 -0.157354751576E+02 0.18317E-01 -0.15614E-01 432 0.173E+00 0.201E-01
DAV: 3 -0.157346906545E+02 0.78450E-03 -0.91723E-03 672 0.433E-01
8 F= -.15734683E+02 E0= -.15734086E+02 d E =-.871300E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.157350986326E+02 0.37652E-03 -0.28442E-02 384 0.663E-01 0.837E-02
DAV: 2 -0.157348024835E+02 0.29615E-03 -0.23614E-03 360 0.208E-01
9 F= -.15734795E+02 E0= -.15734238E+02 d E =-.111829E-03
==> CalcFold9/OSZICAR <==
DAV: 1 -0.361710293160E+02 -0.21717E+00 -0.33300E+00 528 0.706E+00 0.624E-01
DAV: 2 -0.361613219284E+02 0.97074E-02 -0.12880E-01 384 0.183E+00 0.290E-01
DAV: 3 -0.361590283683E+02 0.22936E-02 -0.30151E-02 600 0.600E-01 0.932E-02
DAV: 4 -0.361589510053E+02 0.77363E-04 -0.26239E-03 456 0.234E-01
2 F= -.36158944E+02 E0= -.36155401E+02 d E =-.204989E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.361780233562E+02 -0.18995E-01 -0.55128E-01 528 0.282E+00 0.294E-01
DAV: 2 -0.361760206426E+02 0.20027E-02 -0.22012E-02 456 0.742E-01 0.141E-01
DAV: 3 -0.361755858629E+02 0.43478E-03 -0.51200E-03 576 0.249E-01
3 F= -.36175578E+02 E0= -.36171292E+02 d E =-.166349E-01
Again any help would be greatly appreciated.
Lee
==> CalcFold10/OSZICAR <==
N E dE d eps ncg rms rms(c)
DAV: 1 -0.416542501184E+02 -0.21550E-01 -0.18447E-01 480 0.179E+00 0.974E-02
DAV: 2 -0.416544355330E+02 -0.18541E-03 -0.42555E-03 720 0.333E-01
84 F= -.41654428E+02 E0= -.41654712E+02 d E =-.218776E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.417318276162E+02 -0.77577E-01 -0.70924E-01 504 0.351E+00 0.473E-01
DAV: 2 -0.417237138855E+02 0.81137E-02 -0.28076E-02 624 0.767E-01 0.263E-01
DAV: 3 -0.417210687073E+02 0.26452E-02 -0.13972E-02 672 0.419E-01 0.582E-02
DAV: 4 -0.417210043147E+02 0.64393E-04 -0.84891E-04 360 0.139E-01
85 F= -.41720997E+02 E0= -.41720865E+02 d E =-.665688E-01
==> CalcFold1/OSZICAR <==
9 F= -.39802418E+02 E0= -.39803147E+02 d E =-.256994E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.398149328374E+02 -0.12489E-01 -0.48094E-02 576 0.949E-01 0.529E-02
DAV: 2 -0.398149452166E+02 -0.12379E-04 -0.12883E-03 528 0.190E-01
10 F= -.39814938E+02 E0= -.39815420E+02 d E =-.125199E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.398446898269E+02 -0.29757E-01 -0.11388E+00 576 0.465E+00 0.256E-01
DAV: 2 -0.398449937199E+02 -0.30389E-03 -0.30602E-02 600 0.923E-01 0.139E-01
DAV: 3 -0.398446595944E+02 0.33413E-03 -0.10980E-03 528 0.145E-01
11 F= -.39844652E+02 E0= -.39844866E+02 d E =-.297144E-01
==> CalcFold2/OSZICAR <==
DAV: 3 -0.396737279977E+02 0.12441E-03 -0.71255E-04 288 0.121E-01
76 F= -.39673721E+02 E0= -.39673228E+02 d E =0.152261E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.396835189967E+02 -0.96666E-02 -0.45441E-02 480 0.887E-01 0.889E-02
DAV: 2 -0.396833186933E+02 0.20030E-03 -0.19299E-03 576 0.196E-01
77 F= -.39683311E+02 E0= -.39682210E+02 d E =-.959070E-02
N E dE d eps ncg rms rms(c)
DAV: 1 -0.396790140963E+02 0.45049E-02 -0.17140E-02 648 0.504E-01 0.786E-02
DAV: 2 -0.396787651136E+02 0.24898E-03 -0.13390E-03 312 0.144E-01
78 F= -.39678758E+02 E0= -.39678045E+02 d E =0.455358E-02
==> CalcFold3/OSZICAR <==
DAV: 1 -0.367584493644E+02 -0.19579E+01 -0.54855E+01 648 0.276E+01 0.214E+00
DAV: 2 -0.364031219033E+02 0.35533E+00 -0.34794E+00 456 0.790E+00 0.420E-01
DAV: 3 -0.364116424330E+02 -0.85205E-02 -0.17651E-01 504 0.194E+00 0.230E-01
DAV: 4 -0.364114868864E+02 0.15555E-03 -0.85555E-03 624 0.389E-01
3 F= -.36411479E+02 E0= -.36408233E+02 d E =-.161105E+01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.364142039505E+02 -0.25615E-02 -0.11933E-01 552 0.134E+00 0.126E-01
DAV: 2 -0.364132228692E+02 0.98108E-03 -0.10975E-02 552 0.413E-01 0.647E-02
DAV: 3 -0.364132497168E+02 -0.26848E-04 -0.23847E-03 192 0.115E-01
4 F= -.36413242E+02 E0= -.36410794E+02 d E =-.176283E-02
==> CalcFold4/OSZICAR <==
83 F= -.39185650E+02 E0= -.39185961E+02 d E =-.108325E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.391983736514E+02 -0.12653E-01 -0.40850E-02 480 0.870E-01 0.640E-02
DAV: 2 -0.391983424333E+02 0.31218E-04 -0.84828E-04 672 0.150E-01
84 F= -.39198335E+02 E0= -.39198225E+02 d E =-.126853E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.392501884957E+02 -0.51815E-01 -0.66594E-01 432 0.342E+00 0.247E-01
DAV: 2 -0.392498270303E+02 0.36147E-03 -0.15526E-02 768 0.640E-01 0.131E-01
DAV: 3 -0.392494312556E+02 0.39577E-03 -0.14231E-03 384 0.142E-01
85 F= -.39249424E+02 E0= -.39248420E+02 d E =-.510888E-01
==> CalcFold5/OSZICAR <==
N E dE d eps ncg rms rms(c)
DAV: 1 0.131580395413E+02 0.13158E+02 -0.88635E+03 384 0.610E+02
DAV: 2 -0.381281466630E+02 -0.51286E+02 -0.48602E+02 696 0.831E+01
DAV: 3 -0.386036699796E+02 -0.47552E+00 -0.47047E+00 432 0.105E+01
DAV: 4 -0.386060109969E+02 -0.23410E-02 -0.23353E-02 576 0.663E-01
DAV: 5 -0.386060116315E+02 -0.63460E-06 -0.63531E-06 456 0.102E-02 0.301E+00
DAV: 6 -0.386004642448E+02 0.55474E-02 -0.49436E-03 456 0.463E-01 0.189E+00
DAV: 7 -0.386062259264E+02 -0.57617E-02 -0.19354E-02 384 0.928E-01 0.721E-02
DAV: 8 -0.386062918300E+02 -0.65904E-04 -0.93165E-05 264 0.568E-02
1 F= -.38606284E+02 E0= -.38604418E+02 d E =-.386063E+02
==> CalcFold6/OSZICAR <==
DAV: 3 -0.395001724860E+02 0.35265E-03 -0.85779E-04 336 0.114E-01
8 F= -.39500165E+02 E0= -.39500392E+02 d E =-.334238E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.395139619622E+02 -0.13437E-01 -0.11032E-01 528 0.148E+00 0.156E-01
DAV: 2 -0.395134838363E+02 0.47813E-03 -0.21455E-03 648 0.232E-01
9 F= -.39513476E+02 E0= -.39511958E+02 d E =-.133114E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.395050370499E+02 0.89249E-02 -0.12715E-01 624 0.142E+00 0.160E-01
DAV: 2 -0.395044247467E+02 0.61230E-03 -0.29365E-03 408 0.270E-01
10 F= -.39504417E+02 E0= -.39504655E+02 d E =0.905909E-02
==> CalcFold7/OSZICAR <==
DAV: 3 -0.396138831254E+02 0.10858E-02 -0.46538E-02 456 0.736E-01 0.180E-01
DAV: 4 -0.396122580295E+02 0.16251E-02 -0.16184E-02 432 0.429E-01 0.837E-02
DAV: 5 -0.396120682813E+02 0.18975E-03 -0.18456E-03 216 0.176E-01
84 F= -.39612061E+02 E0= -.39611169E+02 d E =0.784343E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.396636487441E+02 -0.51391E-01 -0.70874E-01 336 0.321E+00 0.344E-01
DAV: 2 -0.396609881343E+02 0.26606E-02 -0.87178E-02 456 0.925E-01 0.176E-01
DAV: 3 -0.396599641329E+02 0.10240E-02 -0.34226E-02 384 0.561E-01 0.133E-01
DAV: 4 -0.396591705065E+02 0.79363E-03 -0.94187E-03 408 0.336E-01
85 F= -.39659163E+02 E0= -.39657361E+02 d E =-.471022E-01
==> CalcFold8/OSZICAR <==
7 F= -.15647553E+02 E0= -.15645729E+02 d E =-.193253E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.157537921051E+02 -0.10591E+00 -0.13371E+00 384 0.467E+00 0.580E-01
DAV: 2 -0.157354751576E+02 0.18317E-01 -0.15614E-01 432 0.173E+00 0.201E-01
DAV: 3 -0.157346906545E+02 0.78450E-03 -0.91723E-03 672 0.433E-01
8 F= -.15734683E+02 E0= -.15734086E+02 d E =-.871300E-01
N E dE d eps ncg rms rms(c)
DAV: 1 -0.157350986326E+02 0.37652E-03 -0.28442E-02 384 0.663E-01 0.837E-02
DAV: 2 -0.157348024835E+02 0.29615E-03 -0.23614E-03 360 0.208E-01
9 F= -.15734795E+02 E0= -.15734238E+02 d E =-.111829E-03
==> CalcFold9/OSZICAR <==
DAV: 1 -0.361710293160E+02 -0.21717E+00 -0.33300E+00 528 0.706E+00 0.624E-01
DAV: 2 -0.361613219284E+02 0.97074E-02 -0.12880E-01 384 0.183E+00 0.290E-01
DAV: 3 -0.361590283683E+02 0.22936E-02 -0.30151E-02 600 0.600E-01 0.932E-02
DAV: 4 -0.361589510053E+02 0.77363E-04 -0.26239E-03 456 0.234E-01
2 F= -.36158944E+02 E0= -.36155401E+02 d E =-.204989E+00
N E dE d eps ncg rms rms(c)
DAV: 1 -0.361780233562E+02 -0.18995E-01 -0.55128E-01 528 0.282E+00 0.294E-01
DAV: 2 -0.361760206426E+02 0.20027E-02 -0.22012E-02 456 0.742E-01 0.141E-01
DAV: 3 -0.361755858629E+02 0.43478E-03 -0.51200E-03 576 0.249E-01
3 F= -.36175578E+02 E0= -.36171292E+02 d E =-.166349E-01
ashleysh...@gmail.com
Aug 2, 2017, 2:04:16 PM8/2/17
to USPEX
You may have already fixed it but I was getting the same message and it was because I hadn't uncommented the line in checkStatus_remote.m to copy over the OUTCAR file. After that I stopped getting warnings about VASP not converging.
Reply all
Reply to author
Forward
0 new messages