mirror of https://gitlab.com/QEF/q-e.git
3814 lines
131 KiB
XML
3814 lines
131 KiB
XML
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|
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-2.392328398301387E-03 0.000000000000000E+00 0.000000000000000E+00
|
|
</V1C>
|
|
<V2C>
|
|
1.574459987409209E-02 0.000000000000000E+00 0.000000000000000E+00
|
|
</V2C>
|
|
</XC_DATA_PBC__GGA_UNP>
|
|
<XC_DATA_PBC__GGA_POL>
|
|
<time_tot>3.0014501000000138E-002</time_tot>
|
|
<EC_AVER>
|
|
7.711364875904845E-03 0.000000000000000E+00
|
|
</EC_AVER>
|
|
<EC>
|
|
4.217446892792590E-03 4.217446892792590E-03 4.217446892792590E-03
|
|
4.217446892792590E-03 4.303901830885884E-03 8.683622809939848E-04
|
|
</EC>
|
|
<V1C_AVER>
|
|
-6.553485010875102E-03 -6.797555333927349E-03
|
|
</V1C_AVER>
|
|
<V2C_AVER>
|
|
7.120802329377427E-03 7.120802329377427E-03 7.120802329377427E-03
|
|
</V2C_AVER>
|
|
<V2Cud_AVER>
|
|
7.120802329377427E-03 0.000000000000000E+00
|
|
</V2Cud_AVER>
|
|
<V1C>
|
|
-3.364665343365102E-03 -6.965824108972221E-03 -3.364665343365102E-03
|
|
-6.965824108972221E-03 8.079990166261736E-01 -1.674478584586801E-03
|
|
-6.965824108972221E-03 -3.364665343365102E-03 -6.965824108972221E-03
|
|
-3.364665343365102E-03 -6.109522639170144E-03 -1.039996091745866E-03
|
|
</V1C>
|
|
<V2C>
|
|
9.983838861991036E-03 9.983838861991036E-03 9.983838861991036E-03
|
|
9.983838861991036E-03 8.270072829770362E-03 1.210450498482783E-02
|
|
9.983838861991036E-03 9.983838861991036E-03 9.983838861991036E-03
|
|
9.983838861991036E-03 8.270072829770362E-03 1.210450498482783E-02
|
|
</V2C>
|
|
<V2Cud>
|
|
9.983838861991036E-03 9.983838861991036E-03 9.983838861991036E-03
|
|
9.983838861991036E-03 8.270072829770362E-03 1.210450498482783E-02
|
|
</V2Cud>
|
|
</XC_DATA_PBC__GGA_POL>
|
|
<XC_DATA_HCTH_GGA_UNP>
|
|
<time_tot>1.0593627000000438E-002</time_tot>
|
|
<EC_AVER>
|
|
0.000000000000000E+00 0.000000000000000E+00
|
|
</EC_AVER>
|
|
<EC>
|
|
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
|
|
</EC>
|
|
<V1C_AVER>
|
|
0.000000000000000E+00 0.000000000000000E+00
|
|
</V1C_AVER>
|
|
<V2C_AVER>
|
|
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
|
|
</V2C_AVER>
|
|
<V1C>
|
|
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
|
|
</V1C>
|
|
<V2C>
|
|
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
|
|
</V2C>
|
|
</XC_DATA_HCTH_GGA_UNP>
|
|
<XC_DATA_HCTH_GGA_POL>
|
|
<time_tot>8.0482389999998460E-003</time_tot>
|
|
<EC_AVER>
|
|
0.000000000000000E+00 0.000000000000000E+00
|
|
</EC_AVER>
|
|
<EC>
|
|
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
|
|
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
|
|
</EC>
|
|
<V1C_AVER>
|
|
0.000000000000000E+00 0.000000000000000E+00
|
|
</V1C_AVER>
|
|
<V2C_AVER>
|
|
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
|
|
</V2C_AVER>
|
|
<V2Cud_AVER>
|
|
0.000000000000000E+00 0.000000000000000E+00
|
|
</V2Cud_AVER>
|
|
<V1C>
|
|
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
|
|
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
|
|
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
|
|
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
|
|
</V1C>
|
|
<V2C>
|
|
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
|
|
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
|
|
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
|
|
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
|
|
</V2C>
|
|
<V2Cud>
|
|
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
|
|
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
|
|
</V2Cud>
|
|
</XC_DATA_HCTH_GGA_POL>
|
|
<XC_DATA_PSC__GGA_UNP>
|
|
<time_tot>1.1876973999999763E-002</time_tot>
|
|
<EC_AVER>
|
|
4.018684590816078E-03 0.000000000000000E+00
|
|
</EC_AVER>
|
|
<EC>
|
|
7.906610095742892E-04 0.000000000000000E+00 0.000000000000000E+00
|
|
</EC>
|
|
<V1C_AVER>
|
|
2.086233954465205E-03 0.000000000000000E+00
|
|
</V1C_AVER>
|
|
<V2C_AVER>
|
|
1.129791661343627E-02 0.000000000000000E+00 0.000000000000000E+00
|
|
</V2C_AVER>
|
|
<V1C>
|
|
-1.692557367149349E-03 0.000000000000000E+00 0.000000000000000E+00
|
|
</V1C>
|
|
<V2C>
|
|
1.105842796345229E-02 0.000000000000000E+00 0.000000000000000E+00
|
|
</V2C>
|
|
</XC_DATA_PSC__GGA_UNP>
|
|
<XC_DATA_PSC__GGA_POL>
|
|
<time_tot>3.0164871999999843E-002</time_tot>
|
|
<EC_AVER>
|
|
5.607295774434647E-03 0.000000000000000E+00
|
|
</EC_AVER>
|
|
<EC>
|
|
3.013450255745327E-03 3.013450255745327E-03 3.013450255745327E-03
|
|
3.013450255745327E-03 3.172388393753717E-03 6.032001399823110E-04
|
|
</EC>
|
|
<V1C_AVER>
|
|
-5.508999977984446E-03 -5.702536441256567E-03
|
|
</V1C_AVER>
|
|
<V2C_AVER>
|
|
5.414543031498757E-03 5.414543031498757E-03 5.414543031498757E-03
|
|
</V2C_AVER>
|
|
<V2Cud_AVER>
|
|
5.414543031498757E-03 0.000000000000000E+00
|
|
</V2Cud_AVER>
|
|
<V1C>
|
|
-2.825274238293578E-03 -5.268539029627971E-03 -2.825274238293578E-03
|
|
-5.268539029627971E-03 5.614269021084525E-01 -1.177037007657589E-03
|
|
-5.268539029627971E-03 -2.825274238293578E-03 -5.268539029627971E-03
|
|
-2.825274238293578E-03 -5.123272400991270E-03 -7.424718825854294E-04
|
|
</V1C>
|
|
<V2C>
|
|
7.380542951067021E-03 7.380542951067021E-03 7.380542951067021E-03
|
|
7.380542951067021E-03 6.478351676823820E-03 8.471487185762521E-03
|
|
7.380542951067021E-03 7.380542951067021E-03 7.380542951067021E-03
|
|
7.380542951067021E-03 6.478351676823820E-03 8.471487185762521E-03
|
|
</V2C>
|
|
<V2Cud>
|
|
7.380542951067021E-03 7.380542951067021E-03 7.380542951067021E-03
|
|
7.380542951067021E-03 6.478351676823820E-03 8.471487185762521E-03
|
|
</V2Cud>
|
|
</XC_DATA_PSC__GGA_POL>
|
|
<XC_DATA_Q2DC_GGA_UNP>
|
|
<time_tot>3.8811807999999726E-002</time_tot>
|
|
<EC_AVER>
|
|
5.072151299702297E-03 0.000000000000000E+00
|
|
</EC_AVER>
|
|
<EC>
|
|
1.136177722681845E-03 0.000000000000000E+00 0.000000000000000E+00
|
|
</EC>
|
|
<V1C_AVER>
|
|
2.961409996184458E-03 0.000000000000000E+00
|
|
</V1C_AVER>
|
|
<V2C_AVER>
|
|
1.434895117914821E-02 0.000000000000000E+00 0.000000000000000E+00
|
|
</V2C_AVER>
|
|
<V1C>
|
|
-2.392328225759340E-03 0.000000000000000E+00 0.000000000000000E+00
|
|
</V1C>
|
|
<V2C>
|
|
1.574459903056272E-02 0.000000000000000E+00 0.000000000000000E+00
|
|
</V2C>
|
|
</XC_DATA_Q2DC_GGA_UNP>
|
|
<XC_DATA_Q2DC_GGA_POL>
|
|
<time_tot>6.9385030000002068E-003</time_tot>
|
|
<EC_AVER>
|
|
0.000000000000000E+00 0.000000000000000E+00
|
|
</EC_AVER>
|
|
<EC>
|
|
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
|
|
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
|
|
</EC>
|
|
<V1C_AVER>
|
|
0.000000000000000E+00 0.000000000000000E+00
|
|
</V1C_AVER>
|
|
<V2C_AVER>
|
|
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
|
|
</V2C_AVER>
|
|
<V2Cud_AVER>
|
|
0.000000000000000E+00 0.000000000000000E+00
|
|
</V2Cud_AVER>
|
|
<V1C>
|
|
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
|
|
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
|
|
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
|
|
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
|
|
</V1C>
|
|
<V2C>
|
|
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
|
|
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
|
|
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
|
|
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
|
|
</V2C>
|
|
<V2Cud>
|
|
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
|
|
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
|
|
</V2Cud>
|
|
</XC_DATA_Q2DC_GGA_POL>
|
|
<XC_DATA_BEEC_GGA_UNP>
|
|
<time_tot>1.2126650999999988E-002</time_tot>
|
|
<EC_AVER>
|
|
2.033410355188498E-03 0.000000000000000E+00
|
|
</EC_AVER>
|
|
<EC>
|
|
4.542819535376944E-04 0.000000000000000E+00 0.000000000000000E+00
|
|
</EC>
|
|
<V1C_AVER>
|
|
1.184103277438830E-03 0.000000000000000E+00
|
|
</V1C_AVER>
|
|
<V2C_AVER>
|
|
5.751593826201108E-03 0.000000000000000E+00 0.000000000000000E+00
|
|
</V2C_AVER>
|
|
<V1C>
|
|
-9.565330867794559E-04 0.000000000000000E+00 0.000000000000000E+00
|
|
</V1C>
|
|
<V2C>
|
|
6.295218816437125E-03 0.000000000000000E+00 0.000000000000000E+00
|
|
</V2C>
|
|
</XC_DATA_BEEC_GGA_UNP>
|
|
<XC_DATA_BEEC_GGA_POL>
|
|
<time_tot>3.2262856000000006E-002</time_tot>
|
|
<EC_AVER>
|
|
3.083257433362224E-03 0.000000000000000E+00
|
|
</EC_AVER>
|
|
<EC>
|
|
1.686274825981938E-03 1.686274825981938E-03 1.686274825981938E-03
|
|
1.686274825981938E-03 1.720841239908024E-03 3.472002669065534E-04
|
|
</EC>
|
|
<V1C_AVER>
|
|
-2.620289789659818E-03 -2.717875893539721E-03
|
|
</V1C_AVER>
|
|
<V2C_AVER>
|
|
2.847127716505254E-03 2.847127716505254E-03 2.847127716505254E-03
|
|
</V2C_AVER>
|
|
<V2Cud_AVER>
|
|
2.847127716505254E-03 0.000000000000000E+00
|
|
</V2Cud_AVER>
|
|
<V1C>
|
|
-1.345298089996566E-03 -2.785162372313066E-03 -1.345298089996566E-03
|
|
-2.785162372313066E-03 3.230656363809432E-01 -6.695122616564542E-04
|
|
-2.785162372313066E-03 -1.345298089996566E-03 -2.785162372313066E-03
|
|
-1.345298089996566E-03 -2.442781736562322E-03 -4.158248426829537E-04
|
|
</V1C>
|
|
<V2C>
|
|
3.991865234425085E-03 3.991865234425085E-03 3.991865234425085E-03
|
|
3.991865234425085E-03 3.306642718318504E-03 4.839784575613253E-03
|
|
3.991865234425085E-03 3.991865234425085E-03 3.991865234425085E-03
|
|
3.991865234425085E-03 3.306642718318504E-03 4.839784575613253E-03
|
|
</V2C>
|
|
<V2Cud>
|
|
3.991865234425085E-03 3.991865234425085E-03 3.991865234425085E-03
|
|
3.991865234425085E-03 3.306642718318504E-03 4.839784575613253E-03
|
|
</V2Cud>
|
|
</XC_DATA_BEEC_GGA_POL>
|
|
<XC_DATA_TPSS_MGGAUNP>
|
|
<time_tot>6.7104143999999977E-002</time_tot>
|
|
<EX_AVER>
|
|
-3.266971996445629E-01 0.000000000000000E+00
|
|
</EX_AVER>
|
|
<EX>
|
|
-3.858197292245952E-01 0.000000000000000E+00 0.000000000000000E+00
|
|
0.000000000000000E+00
|
|
</EX>
|
|
<V1X_AVER>
|
|
-7.471634361792380E-01 0.000000000000000E+00
|
|
</V1X_AVER>
|
|
<V2X_AVER>
|
|
-2.678780199854113E-02 0.000000000000000E+00
|
|
</V2X_AVER>
|
|
<V1X>
|
|
-8.393647482850318E-01 0.000000000000000E+00 0.000000000000000E+00
|
|
0.000000000000000E+00
|
|
</V1X>
|
|
<V2X>
|
|
-1.570050424863678E-01 0.000000000000000E+00 0.000000000000000E+00
|
|
0.000000000000000E+00
|
|
</V2X>
|
|
<V3X_AVER>
|
|
9.461465653868233E-03 0.000000000000000E+00
|
|
</V3X_AVER>
|
|
<V3X>
|
|
1.110009076140854E-01 0.000000000000000E+00 0.000000000000000E+00
|
|
0.000000000000000E+00
|
|
</V3X>
|
|
<EC_AVER>
|
|
-2.836882469903673E-02 0.000000000000000E+00
|
|
</EC_AVER>
|
|
<EC>
|
|
-3.827983324678626E-02 0.000000000000000E+00 0.000000000000000E+00
|
|
0.000000000000000E+00
|
|
</EC>
|
|
<V1C_AVER>
|
|
-6.799785669753358E-02 0.000000000000000E+00
|
|
</V1C_AVER>
|
|
<V2C_AVER>
|
|
1.487905259882618E-02 0.000000000000000E+00 0.000000000000000E+00
|
|
</V2C_AVER>
|
|
<V3C_AVER>
|
|
-4.321905731673906E-04 0.000000000000000E+00
|
|
</V3C_AVER>
|
|
<V1C>
|
|
-7.849803880585204E-02 0.000000000000000E+00 0.000000000000000E+00
|
|
0.000000000000000E+00
|
|
</V1C>
|
|
<V2C>
|
|
3.962407549631585E-02 0.000000000000000E+00 0.000000000000000E+00
|
|
0.000000000000000E+00
|
|
</V2C>
|
|
<V3C>
|
|
-1.766274289820761E-02 0.000000000000000E+00 0.000000000000000E+00
|
|
0.000000000000000E+00
|
|
</V3C>
|
|
</XC_DATA_TPSS_MGGAUNP>
|
|
<XC_DATA_TPSS_MGGAPOL>
|
|
<time_tot>0.15559243000000000</time_tot>
|
|
<EX_AVER>
|
|
-6.645206050077281E-01 0.000000000000000E+00
|
|
</EX_AVER>
|
|
<EX>
|
|
-5.369365739764624E-01 -5.395564907667313E-01 -5.343079161434219E-01
|
|
-5.541643339831027E-01 -5.395564907667313E-01 -6.367642558060466E-02
|
|
-4.861572174273738E-01 -4.861572174273738E-01
|
|
</EX>
|
|
<V1X_AVER>
|
|
-9.419702010991905E-01 -8.349128745046024E-01
|
|
</V1X_AVER>
|
|
<V2X_AVER>
|
|
-2.950454772219341E-02 -3.146474364615506E-02
|
|
</V2X_AVER>
|
|
<V1X>
|
|
-6.075680730110431E-01 -1.058381702841169E+00 -5.564703692282844E-01
|
|
-1.049773347949179E+00 -5.198897462864542E-01 0.000000000000000E+00
|
|
0.000000000000000E+00 0.000000000000000E+00 -1.056518992478440E+00
|
|
-5.198897462864542E-01 -1.061289099887807E+00 -5.702245447701769E-01
|
|
-1.058381702841169E+00 -6.297273814498215E-01 -1.058381702841169E+00
|
|
-1.058381702841169E+00
|
|
</V1X>
|
|
<V2X>
|
|
-4.986778237148580E-02 -1.906653595294587E-01 -5.615815219256412E-02
|
|
-2.838464645532700E-01 -4.959068259606973E-02 0.000000000000000E+00
|
|
0.000000000000000E+00 0.000000000000000E+00 -1.036113209018645E-01
|
|
-4.959068259606973E-02 -6.760655066241034E-02 -6.690108353772242E-02
|
|
-1.906653595294587E-01 -2.376572311430063E-02 -1.906653595294587E-01
|
|
-1.906653595294587E-01
|
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