Why symmetry couldnt be deducted using ISYM
Posted: Wed Dec 16, 2009 3:40 pm
Dear Friends,
I am trying to set up a calculation using ISYM tag.
I expect Cs symmetry for my structure (Created by Material studio), but i am ending up with C1.
------
The constrained configuration has the point symmetry C_1 .
------
I attach my INCAR and POSCAR files as follows
-----------------------------------
INCAR
---
ISMEAR=0
SIGMA=0.01
NSW = 50
IBRION = 1
POTIM = 0.2
EDIFFG = -0.05
LWAVE=.FALSE.
LCHARG=.TRUE.
ISYM=1
SYMPREC=1e-4
------------------------------------
POSCAR
------------------------------------
Mo Te V O C H
1.000000000000000
20.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 20.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 23.0000000000000000
12 6 3 63 3 32
Selective dynamics
Cartesian
13.987185288 8.161699533 3.380065274 T T T
13.903818005 8.173882361 7.513722138 T T T
6.412204104 9.430777438 3.304451257 T T T
12.700068520 11.616075179 7.502306510 T T T
6.410169519 9.420943863 11.466731273 T T T
12.766252950 11.653027739 3.368486693 T T T
13.825707942 8.168704676 11.540751891 T T T
6.412746919 9.417161910 7.438943544 T T T
12.627397960 11.595342913 11.529387847 T T T
7.608479501 5.994305625 11.478095317 T T T
7.616496404 5.974969092 7.450359173 T T T
7.633136442 5.939449232 3.316029839 T T T
9.201591979 11.644568785 3.534191857 T T T
11.193762851 5.947838395 3.553084395 T T T
9.140330574 11.696728995 7.802842680 T T T
11.169500093 5.894198788 7.822086092 T T T
9.079023364 11.748478939 12.090276329 T T T
11.144906863 5.840962935 12.109867913 T T T
10.111123262 8.794706376 12.184111911 T T T
10.151059223 8.795397188 8.197409786 T T T
10.191570653 8.796097955 4.153260141 T T T
10.095131065 8.794429742 13.780570991 T T T
9.481439814 7.034109916 3.566203026 T T T
12.752751233 11.731066049 1.662215890 T T T
9.431042925 6.991084683 7.791812538 T T T
6.110070867 4.824155464 7.768099906 F F F
6.697250479 7.586125838 7.758888028 T T T
8.898376784 4.570119681 7.824020981 F F F
6.404768570 9.510937321 1.598241589 T T T
6.517182957 9.363606796 5.719746547 T T T
7.668364987 6.071733721 5.730663658 T T T
7.680816738 5.862002143 1.610342854 T T T
9.001547090 12.166431464 5.273627248 T T T
8.464369957 9.755343188 7.782645199 T T T
6.539001164 11.316893757 7.801646095 F F F
4.516785077 9.380250377 7.752990151 F F F
6.150264007 4.824850726 3.755724262 F F F
13.833842659 8.228033577 5.792798693 T T T
10.879049555 10.599847628 7.806980086 T T T
14.199822450 12.766773402 7.850574782 F F F
13.612955407 10.004808434 7.828583774 T T T
11.410954649 13.020799465 7.850745129 F F F
8.539365212 9.728027934 3.557268963 T T T
11.358924180 5.425372300 5.295983182 T T T
11.845722524 7.835589124 7.816147425 T T T
13.770330269 6.274025390 7.873120015 F F F
15.793108240 8.210678489 7.865684538 F F F
6.579200061 11.317589117 3.788695744 F F F
12.682660629 11.519906652 5.781881582 T T T
10.175244492 8.795815545 5.783057933 T T T
9.344227948 6.982760701 11.905342548 T T T
6.069876575 4.823460182 11.780590490 F F F
6.690735388 7.597860825 11.967339288 T T T
8.891640762 4.582056311 11.895854533 F F F
4.556978218 9.380945638 3.740614508 F F F
6.479471732 9.339626462 9.755802958 T T T
7.615552712 6.090935731 9.766576860 T T T
6.741053080 7.587453632 3.557399328 T T T
8.979608252 12.104714194 9.592355825 T T T
8.382751326 9.732159945 11.896224488 T T T
6.532722448 11.327522692 11.873483983 F F F
4.476590785 9.379555095 11.765480736 F F F
14.028799400 8.082130871 1.674317155 T T T
13.790693629 8.250615188 9.828809281 T T T
10.883442491 10.606745871 11.921426190 T T T
14.159628158 12.766078120 11.863065367 F F F
13.535163118 9.991615099 12.036316710 T T T
11.336120054 13.007451826 11.921892119 F F F
10.913312776 10.558286847 3.581193357 T T T
11.294343134 5.485592947 9.614307366 T T T
11.844919112 7.857346627 11.930544251 T T T
13.695038367 6.261985445 11.944262668 F F F
15.752913948 8.209983207 11.878175122 F F F
14.240015590 12.767468663 3.838199139 F F F
12.654612648 11.499305919 9.818035379 T T T
10.134608088 8.795112616 9.839683374 T T T
8.965398509 12.021791125 13.880063289 T T T
11.222655898 5.567030169 13.901469748 T T T
13.653328234 10.004936707 3.627060510 T T T
11.451153546 13.021494826 3.837794779 F F F
8.938575681 4.570815043 3.811070630 F F F
11.855387377 7.864368829 3.590127420 T T T
13.810529166 6.274720751 3.860169665 F F F
15.833301380 8.211373751 3.853308894 F F F
10.551607705 11.334596835 15.844112000 T T T
9.148357324 11.458748640 15.265110320 T T T
8.118173949 10.483533359 15.819588110 T T T
11.224920672 13.947469203 8.015965720 F F F
14.526884393 13.666864203 4.002172351 F F F
14.201987398 5.434370891 8.044198415 F F F
16.577613055 7.687054434 8.034377028 F F F
6.104000363 12.156490416 7.964357624 F F F
3.729056337 9.903818665 7.906133681 F F F
6.144194655 12.157185697 3.951867040 F F F
5.819978137 3.924704157 7.925962716 F F F
6.063801466 12.155795054 11.977307974 F F F
3.688856288 9.903123284 11.919198974 F F F
14.446491205 13.665473561 12.027613286 F F F
9.081067090 3.643392103 7.992590319 F F F
11.184721775 13.946773841 12.028916070 F F F
5.779778089 3.924008775 11.939028007 F F F
9.040868192 3.642696742 12.005540668 F F F
11.265114963 13.948164485 4.003475136 F F F
14.242181689 5.435066173 4.031707830 F F F
16.617806194 7.687749695 4.022001385 F F F
5.860171278 3.925399418 3.913587072 F F F
9.121261381 3.644087386 3.980099734 F F F
14.486691253 13.666168942 8.014547994 F F F
3.769249478 9.904513926 3.893758039 F F F
14.161788501 5.433675530 12.057148764 F F F
16.537413006 7.686359052 12.047442320 F F F
8.443671737 9.440392293 15.683601648 T T T
7.923444897 10.646990622 16.891108485 T T T
7.161191462 10.599620438 15.286890616 T T T
9.829262123 9.538232150 14.349460942 T T T
8.786951942 12.488305121 15.397150494 T T T
11.237063104 12.025106330 15.327966822 T T T
10.582753893 11.577051180 16.917908721 T T T
10.949624653 10.316818452 15.708856378 T T T
-----------------
Please help on how to make the calculation to run with symmetry.
Best regards,
Muthu
I am trying to set up a calculation using ISYM tag.
I expect Cs symmetry for my structure (Created by Material studio), but i am ending up with C1.
------
The constrained configuration has the point symmetry C_1 .
------
I attach my INCAR and POSCAR files as follows
-----------------------------------
INCAR
---
ISMEAR=0
SIGMA=0.01
NSW = 50
IBRION = 1
POTIM = 0.2
EDIFFG = -0.05
LWAVE=.FALSE.
LCHARG=.TRUE.
ISYM=1
SYMPREC=1e-4
------------------------------------
POSCAR
------------------------------------
Mo Te V O C H
1.000000000000000
20.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 20.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 23.0000000000000000
12 6 3 63 3 32
Selective dynamics
Cartesian
13.987185288 8.161699533 3.380065274 T T T
13.903818005 8.173882361 7.513722138 T T T
6.412204104 9.430777438 3.304451257 T T T
12.700068520 11.616075179 7.502306510 T T T
6.410169519 9.420943863 11.466731273 T T T
12.766252950 11.653027739 3.368486693 T T T
13.825707942 8.168704676 11.540751891 T T T
6.412746919 9.417161910 7.438943544 T T T
12.627397960 11.595342913 11.529387847 T T T
7.608479501 5.994305625 11.478095317 T T T
7.616496404 5.974969092 7.450359173 T T T
7.633136442 5.939449232 3.316029839 T T T
9.201591979 11.644568785 3.534191857 T T T
11.193762851 5.947838395 3.553084395 T T T
9.140330574 11.696728995 7.802842680 T T T
11.169500093 5.894198788 7.822086092 T T T
9.079023364 11.748478939 12.090276329 T T T
11.144906863 5.840962935 12.109867913 T T T
10.111123262 8.794706376 12.184111911 T T T
10.151059223 8.795397188 8.197409786 T T T
10.191570653 8.796097955 4.153260141 T T T
10.095131065 8.794429742 13.780570991 T T T
9.481439814 7.034109916 3.566203026 T T T
12.752751233 11.731066049 1.662215890 T T T
9.431042925 6.991084683 7.791812538 T T T
6.110070867 4.824155464 7.768099906 F F F
6.697250479 7.586125838 7.758888028 T T T
8.898376784 4.570119681 7.824020981 F F F
6.404768570 9.510937321 1.598241589 T T T
6.517182957 9.363606796 5.719746547 T T T
7.668364987 6.071733721 5.730663658 T T T
7.680816738 5.862002143 1.610342854 T T T
9.001547090 12.166431464 5.273627248 T T T
8.464369957 9.755343188 7.782645199 T T T
6.539001164 11.316893757 7.801646095 F F F
4.516785077 9.380250377 7.752990151 F F F
6.150264007 4.824850726 3.755724262 F F F
13.833842659 8.228033577 5.792798693 T T T
10.879049555 10.599847628 7.806980086 T T T
14.199822450 12.766773402 7.850574782 F F F
13.612955407 10.004808434 7.828583774 T T T
11.410954649 13.020799465 7.850745129 F F F
8.539365212 9.728027934 3.557268963 T T T
11.358924180 5.425372300 5.295983182 T T T
11.845722524 7.835589124 7.816147425 T T T
13.770330269 6.274025390 7.873120015 F F F
15.793108240 8.210678489 7.865684538 F F F
6.579200061 11.317589117 3.788695744 F F F
12.682660629 11.519906652 5.781881582 T T T
10.175244492 8.795815545 5.783057933 T T T
9.344227948 6.982760701 11.905342548 T T T
6.069876575 4.823460182 11.780590490 F F F
6.690735388 7.597860825 11.967339288 T T T
8.891640762 4.582056311 11.895854533 F F F
4.556978218 9.380945638 3.740614508 F F F
6.479471732 9.339626462 9.755802958 T T T
7.615552712 6.090935731 9.766576860 T T T
6.741053080 7.587453632 3.557399328 T T T
8.979608252 12.104714194 9.592355825 T T T
8.382751326 9.732159945 11.896224488 T T T
6.532722448 11.327522692 11.873483983 F F F
4.476590785 9.379555095 11.765480736 F F F
14.028799400 8.082130871 1.674317155 T T T
13.790693629 8.250615188 9.828809281 T T T
10.883442491 10.606745871 11.921426190 T T T
14.159628158 12.766078120 11.863065367 F F F
13.535163118 9.991615099 12.036316710 T T T
11.336120054 13.007451826 11.921892119 F F F
10.913312776 10.558286847 3.581193357 T T T
11.294343134 5.485592947 9.614307366 T T T
11.844919112 7.857346627 11.930544251 T T T
13.695038367 6.261985445 11.944262668 F F F
15.752913948 8.209983207 11.878175122 F F F
14.240015590 12.767468663 3.838199139 F F F
12.654612648 11.499305919 9.818035379 T T T
10.134608088 8.795112616 9.839683374 T T T
8.965398509 12.021791125 13.880063289 T T T
11.222655898 5.567030169 13.901469748 T T T
13.653328234 10.004936707 3.627060510 T T T
11.451153546 13.021494826 3.837794779 F F F
8.938575681 4.570815043 3.811070630 F F F
11.855387377 7.864368829 3.590127420 T T T
13.810529166 6.274720751 3.860169665 F F F
15.833301380 8.211373751 3.853308894 F F F
10.551607705 11.334596835 15.844112000 T T T
9.148357324 11.458748640 15.265110320 T T T
8.118173949 10.483533359 15.819588110 T T T
11.224920672 13.947469203 8.015965720 F F F
14.526884393 13.666864203 4.002172351 F F F
14.201987398 5.434370891 8.044198415 F F F
16.577613055 7.687054434 8.034377028 F F F
6.104000363 12.156490416 7.964357624 F F F
3.729056337 9.903818665 7.906133681 F F F
6.144194655 12.157185697 3.951867040 F F F
5.819978137 3.924704157 7.925962716 F F F
6.063801466 12.155795054 11.977307974 F F F
3.688856288 9.903123284 11.919198974 F F F
14.446491205 13.665473561 12.027613286 F F F
9.081067090 3.643392103 7.992590319 F F F
11.184721775 13.946773841 12.028916070 F F F
5.779778089 3.924008775 11.939028007 F F F
9.040868192 3.642696742 12.005540668 F F F
11.265114963 13.948164485 4.003475136 F F F
14.242181689 5.435066173 4.031707830 F F F
16.617806194 7.687749695 4.022001385 F F F
5.860171278 3.925399418 3.913587072 F F F
9.121261381 3.644087386 3.980099734 F F F
14.486691253 13.666168942 8.014547994 F F F
3.769249478 9.904513926 3.893758039 F F F
14.161788501 5.433675530 12.057148764 F F F
16.537413006 7.686359052 12.047442320 F F F
8.443671737 9.440392293 15.683601648 T T T
7.923444897 10.646990622 16.891108485 T T T
7.161191462 10.599620438 15.286890616 T T T
9.829262123 9.538232150 14.349460942 T T T
8.786951942 12.488305121 15.397150494 T T T
11.237063104 12.025106330 15.327966822 T T T
10.582753893 11.577051180 16.917908721 T T T
10.949624653 10.316818452 15.708856378 T T T
-----------------
Please help on how to make the calculation to run with symmetry.
Best regards,
Muthu